ALBERT

Description: 〈p〉Publication date: September 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 730〈/p〉 〈p〉Author(s): Jalpa A. Vara, Pragnesh N. Dave〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉In this presents article we studied the catalytic efficiency of three different metal oxide nanoparticles (CuZnO, CoZnO, and NiZnO) on thermal behaviour of powder AN and CSPs samples. A co-precipitation method was used for synthesized CuZnO, CoZnO, and NiZnO nanoparticles and they characterized by XRD, FTIR, and SEM. The MONs have a catalytic impact on thermal behaviour AN and CSPs for TG-DSC technique. The KAS, FWO, and Starink methods were used to determine activation energies of all AN and CSPs samples. The CuZnO showed good catalytic efficiency on AN and CSPs that reduced the decomposition temperature and activation energy of AN and CSPs, also increased the burning rate of CSPs.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉MONs as catalyst for thermal decomposition of AN and MONs gives good catalytic proficiency on decomposition of AN.〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305226-ga1.jpg" width="248" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: September 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 730〈/p〉 〈p〉Author(s): Bing Xue, Kai Wang, Yi Tan, Qinglin Li, Jianming Sun〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Low capacity is one of the most important factors limiting Li〈sub〉4〈/sub〉Ti〈sub〉5〈/sub〉O〈sub〉12〈/sub〉 (LTO) development. Blending with superior theoretical capacities anode materials is the most effective way to increase its capacity. In this work, LTO/SiO blends with several ratios are prepared. Electrodes with moderate SiO contents (7LTO3SiO) can improve the stable capacity and rate performance of LIBs. 7LTO3SiO exhibits a discharging capacity of 191.0 mAh g〈sup〉−1〈/sup〉 at 2 A·g〈sup〉−1〈/sup〉, which is 81% higher than pure LTO. Moreover, 7LTO3SiO electrode retain 228.7 mAh·g〈sup〉−1〈/sup〉 after 100 cycles at 0.1 A·g〈sup〉−1〈/sup〉, which is only 188.1 mAh·g〈sup〉−1〈/sup〉 of pure LTO.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305202-ga1.jpg" width="269" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 30 August 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): Yunhui Wang, Kai Zhang, Shanling Ren, Chenguang Li, Xin Huang, Zhihong Yang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉We investigate a novel 2D carbon allotrope (net-Y) as anode material candidate for Na-ion battery based on density function theory (DFT) calculation. Na-decorated net-Y exhibits good metallic properties with moderate average open circuit voltage of 0.44 V and diffusion barrier of 0.35 eV. Moreover, the calculated maximum Na storage capacity can get to 1787 mAh/g. Furthermore, the first principles molecular dynamics (MD) were performed to demonstrate the thermostability of the Na-ion battery in the near room temperature. Net-Y can be a potential anode material in Na ion battery field with large capacity, low diffusion energy barrier and good thermostability.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419307146-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 29 August 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): Donatus Agbaglo, Ryan C. Fortenberry〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉CCSD(T)-F12b/cc-pVTZ-F12 anharmonic vibrational frequencies match experiment or higher-level theory to within an average of 10.3 cm〈sup〉−1〈/sup〉 for a sample set of 11 molecules. This is further reduced below 7.0 cm〈sup〉−1〈/sup〉 when extreme differences are removed from the data set. CCSD(T)-F12b/cc-pVTZ-F12 and CCSD(T)-F12b/cc-pVDZ-F12 frequencies differ on average by 4.8 cm〈sup〉−1〈/sup〉. The CCSD(T)-F12b frequencies require orders of magnitude less computer time than higher-order theory and cc-pVDZ-F12 less than cc-pVTZ-F12, especially as the number of atoms increases. Hence, utilization of these levels of theory may provide accurate vibrational frequencies for larger molecules provided that the core-electron correlation is not significant.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419307018-ga1.jpg" width="339" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 21 August 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): Alessandra F. Albernaz, Eberth Correa, Washington Barbosa da Silva, Henrique O. Euclides, Patricia R. P. Barreto〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Ab initio density functional theory calculations were performed to investigate the mechanism of the reaction of the ethanol with water. The optimization of the geometries and frequencies of reactants, transition states and products of the PES were performed using B3LYP, M06-2X and M08-HX methods. The results were employed to calculate the rate constants and branching ratios using the variational transition state theory with tunneling corrections for the temperature range 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si20.svg"〉〈mrow〉〈mn〉300〈/mn〉〈mo〉-〈/mo〉〈mn〉3000〈/mn〉〈mi mathvariant="normal"〉K〈/mi〉〈/mrow〉〈/math〉. The predicted total rate constant 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si21.svg"〉〈mrow〉〈mi〉k〈/mi〉〈mo stretchy="true"〉(〈/mo〉〈mi〉T〈/mi〉〈mo stretchy="true"〉)〈/mo〉〈mo〉=〈/mo〉〈mn〉3.37〈/mn〉〈mo〉×〈/mo〉〈mspace width="0.12em"〉〈/mspace〉〈msup〉〈mrow〉〈mn〉10〈/mn〉〈/mrow〉〈mrow〉〈mn〉4〈/mn〉〈/mrow〉〈/msup〉〈mspace width="0.12em"〉〈/mspace〉〈msup〉〈mrow〉〈mo stretchy="true"〉(〈/mo〉〈mi〉T〈/mi〉〈mo〉/〈/mo〉〈mn〉300〈/mn〉〈mo stretchy="true"〉)〈/mo〉〈/mrow〉〈mrow〉〈mn〉9.16〈/mn〉〈/mrow〉〈/msup〉〈mspace width="0.12em"〉〈/mspace〉〈mi mathvariant="normal"〉exp〈/mi〉〈mo stretchy="true"〉(〈/mo〉〈mo〉-〈/mo〉〈mn〉34.77〈/mn〉〈mspace width="0.12em"〉〈/mspace〉〈mi mathvariant="normal"〉kcal〈/mi〉〈mspace width="0.12em"〉〈/mspace〉〈msup〉〈mrow〉〈mi mathvariant="normal"〉mol〈/mi〉〈/mrow〉〈mrow〉〈mo〉-〈/mo〉〈mn〉1〈/mn〉〈/mrow〉〈/msup〉〈mo stretchy="true"〉(〈/mo〉〈mi〉T〈/mi〉〈mo〉-〈/mo〉〈mn〉76.08〈/mn〉〈mo stretchy="true"〉)〈/mo〉〈mo〉/〈/mo〉〈mi〉R〈/mi〉〈mo stretchy="true"〉(〈/mo〉〈msup〉〈mrow〉〈mi〉T〈/mi〉〈/mrow〉〈mrow〉〈mn〉2〈/mn〉〈/mrow〉〈/msup〉〈mo〉-〈/mo〉〈msup〉〈mrow〉〈mn〉76.08〈/mn〉〈/mrow〉〈mrow〉〈mn〉2〈/mn〉〈/mrow〉〈/msup〉〈mo stretchy="true"〉)〈/mo〉〈mo stretchy="true"〉)〈/mo〉〈/mrow〉〈/math〉, in 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si22.svg"〉〈mrow〉〈msup〉〈mrow〉〈mi mathvariant="normal"〉cm〈/mi〉〈/mrow〉〈mrow〉〈mn〉3〈/mn〉〈/mrow〉〈/msup〉〈mspace width="0.12em"〉〈/mspace〉〈msup〉〈mrow〉〈mi mathvariant="normal"〉mol〈/mi〉〈/mrow〉〈mrow〉〈mo〉-〈/mo〉〈mn〉1〈/mn〉〈/mrow〉〈/msup〉〈mspace width="0.12em"〉〈/mspace〉〈msup〉〈mrow〉〈mi mathvariant="normal"〉s〈/mi〉〈/mrow〉〈mrow〉〈mo〉-〈/mo〉〈mn〉1〈/mn〉〈/mrow〉〈/msup〉〈/mrow〉〈/math〉〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306803-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 September 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 731〈/p〉 〈p〉Author(s): Zhexin Zhang, Huidong Li, Jing Li, Xiaolei Li, Zhixia Wang, Xinxin Liu, Lin Zhang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Developing a environmental and cost-effective adsorbents for removal of Cu(II) from industrial wastewater is a quite serious problem. This study prepared a novel adsorbent of chitosan-cellulose enwrapped magnetic carbon foam (CCMF) to remove Cu(II) from industrial sewage. Magnetic core-shell construction facilitated the solid-liquid separation after adsorption. Groups of adsorption experiments for the adsorbability of CCMF were systematically studied at various conditions, such as pH (3.0–6.0), adsorbent dosage (1.0–4.0 g/L), initial concentration of Cu(II) (25–600 mg/L), temperature (20–30 °C) and adsorption time (10–1800 min). Fourier-transform infrared (FTIR) spectroscopy indicated that the amino and hydroxyl groups of chitosan were involved in the adsorption reaction and that N and O atoms were the adsorption sites. X-ray photoelectron spectroscopy (XPS) further confirmed that the N atom was the main adsorption site. The adsorption isotherm of Cu(II) on the CCMF was well correlated with the Langmuir isotherm model, the adsorption processes were a monolayer reaction and controlled by homogeneous adsorption sites on the surface, and the maximum adsorption capacity was 115.65 mg/g at pH 6.0 and 30 °C. The adsorption process of Cu(II) on the CCMF followed the pseudo-first-order kinetic equation within the initial 120 min. Meanwhile, the entire process fitted well with the pseudo-second-order kinetic model. Results have demonstrated that CCMF is a potential environmental adsorbent for the removal of Cu(II) in industry wastewater.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305445-ga1.jpg" width="477" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: November 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 734〈/p〉 〈p〉Author(s): Dawei Zhang, Raudah Lazim〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Due to the absence of tryptophan synthase (TrpS) in human, this enzyme has become a popular drug target for infectious diseases such as tuberculosis and trachoma. In this work, the channeling of indole between the two subunits of TrpS was examined using steered molecular dynamics simulation. Through the simulations conducted, interactions between indole and residues lining the channel were scrutinized to provide insights that may be informative for the development of drugs that could potentially inhibit the enzyme.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306827-ga1.jpg" width="349" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Praveen Kumar, Bill Poirier〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉A 〈em〉J〈/em〉-dependent rotational Hamiltonian method is presented for analyzing rovibrational spectra. The method is designed to: assign/verify (〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si50.svg"〉〈mrow〉〈mi〉J〈/mi〉〈mo〉,〈/mo〉〈msub〉〈mrow〉〈mi〉K〈/mi〉〈/mrow〉〈mrow〉〈mi〉a〈/mi〉〈/mrow〉〈/msub〉〈mo〉,〈/mo〉〈msub〉〈mrow〉〈mi〉K〈/mi〉〈/mrow〉〈mrow〉〈mi〉c〈/mi〉〈/mrow〉〈/msub〉〈/mrow〉〈/math〉) and 〈em〉v〈/em〉 quantum numbers to rovibrational energy levels; fit flexible rotor rotational constants to experimental/theoretical rovibrational energy level data; interpolate/extrapolate missing energy level data; assess the quality/consistency of the rovibrational data. The method resembles the standard “effective Hamiltonian” approach (Watson, 1967, 1968) except that the rotational constants themselves depend on 〈em〉J〈/em〉, which provides a number of advantages. The method is applied here to three molecules: HO〈sub〉2〈/sub〉, O〈sub〉3〈/sub〉, and H〈sub〉2〈/sub〉O.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306815-ga1.jpg" width="285" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 September 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 731〈/p〉 〈p〉Author(s): Shinsuke Nikaido, Tomoyoshi Suenobu, Tatsuo Nakagawa, Ryuzi Katoh〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Transient absorption spectra of 1,2,4,5-tetracyanobenzene (TCNB) in aromatic liquids (benzene, toluene, 〈em〉m〈/em〉-xylene, and mesitylene) were measured in subnanosecond time resolution. Upon photoexcitation at 355 nm, exciplexes between TCNB and the aromatic liquids formed quickly, and we observed characteristic absorption bands due to a TCNB radical anion in the visible wavelength range and charge resonance (CR) absorption bands due to aggregate radical cations of the donor molecules in the near-IR wavelength range. The peak positions of the CR bands for the exciplexes differed significantly from those of the dimer radical cations of the corresponding donor molecules, indicating that positive charge was delocalized among more than two donor molecules. The TCNB radical anion decomposed efficiently within the lifetime of the exciplexes, and the positive charge remained in the aromatic liquids after the decomposition. Thus, we could observe CR bands due to positive charge (holes) in the aromatic liquids. From the peak positions of the CR bands, we were able to draw some conclusions regarding the delocalization of positive charge in aromatic liquids.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305494-ga1.jpg" width="363" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 September 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 731〈/p〉 〈p〉Author(s): Tao Chen, Zhi Li, Huo Zhang, Fangrong Hu〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The terahertz (THz) absorbance spectra of two tartaric acid isomers (D- and DL-tartaric acid) were determined using terahertz time-domain spectroscopy (THz-TDS) in the range of 0.2–2.0 THz. Significant differences between D- and DL-tartaric acid have been found in their THz characteristic absorption peaks. To simulate their THz spectra, theoretical calculations on isolated-molecule and unit cell of these two tartaric acids were performed, and the computed THz spectra were in accordance with the experimental THz spectra. Moreover, the positions and types of intermolecular interactions in tartaric acids are visualized by using the reduced density gradient (RDG) analysis. Results show that THz absorbance spectra of the two isomers are highly sensitive to the molecular structures including the subtle difference of functional groups and chemical bonds, and the THz-TDS can be used as an effective means for molecular identification in the fields of biology, medicine, and pharmacy.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305500-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: November 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 734〈/p〉 〈p〉Author(s): Mei Wang, Jing Zhao, Jing Li, Runxiu Chen, Kai Chen, Shuang Hu, Lijun Wang, Huihe Gao, Hui Xu〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉In this work, we design four multi-copper-mediated ring-expanded base pairs, which possess improved electromagnetic properties due to the introduction of cyclopentadienyl radicals and copper ions. These designed base pairs have smaller HOMO-LUMO gaps and lower ionization potentials than those of the corresponding natural base pairs. Trans-rG〈sub〉3Cu〈/sub〉rC and rA〈sub〉2Cu〈/sub〉rT possess open-shell singlet ground states. They exhibit variable degrees of magnetic exchange interaction. In addition, their transverse electronic communication by the charge-transfer transitions in the UV absorption spectra is enhanced significantly.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306852-ga1.jpg" width="291" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: November 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 734〈/p〉 〈p〉Author(s): Satoshi Furukawa, Ken-ichi Amano, Taira Ishihara, Kota Hashimoto, Naoya Nishi, Hiroshi Onishi, Tetsuo Sakka〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Polymers are widely mixed in colloidal dispersions to make better materials. It is important to understand the effects of the addition of polymers. In the present work, we studied micro structure of the coated surface of the mixture by using a purely theoretical method (an integral equation theory). To corroborate the theoretical results, our original analysis method for colloidal-probe atomic force microscopy was also applied. It was found that the addition of non-adsorbing polymers enhances the stratification of the colloidal particles near the substrate. Meanwhile, the polymers themselves are not stratified unlike the colloidal particles.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306864-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: November 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 734〈/p〉 〈p〉Author(s): Zheng Xueping, Yuan Xiangsheng, Lai Xinyue, Jia Runnan, Zhu Yongsheng, Zhang Zhihao, Hou Xuzhao, Zhao Yan, Zhao gang, Peng Yiqiong〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉 〈p〉This work studied a hydrogen storage material which could absorbed hydrogen under room temperature and 3 MPa hydrogen pressure. This material was obtained by hydrolysis of NaBH〈sub〉4〈/sub〉 (HPSB) and the hydrogen absorption and desorption performance was tested by PCT apparatus. The results showed that mixed-catalysts affected significantly the hydrogen storage capacity of the HBSP. When ratio of the catalysts Pr〈sub〉6〈/sub〉O〈sub〉11〈/sub〉 and CoCl〈sub〉2〈/sub〉 was 7:3, the maximum hydrogen released amount of the HPSB(Pr〈sub〉6〈/sub〉O〈sub〉11〈/sub〉) hydrogen storage system reached 1.35 wt%.〈/p〉 〈p〉In order to improve the hydrogen absorption and desorption performance, TiO〈sub〉2〈/sub〉 as catalyst were added to the HPSB(Pr〈sub〉6〈/sub〉O〈sub〉11〈/sub〉) hydrogen storage system. The results show when the catalysts Pr〈sub〉6〈/sub〉O〈sub〉11〈/sub〉 to CoCl〈sub〉2〈/sub〉 doped ratio was 7:3 and the amount of TiO〈sub〉2〈/sub〉 accounts for 9 wt% of the hydrogen storage system, the maximum hydrogen released of the HPSB(Pr〈sub〉6〈/sub〉O〈sub〉11〈/sub〉)-TiO〈sub〉2〈/sub〉 hydrogen storage system reached 1.78 wt%. TiO〈sub〉2〈/sub〉 obviously improve the hydrogen storage performance of HPSB hydrogen storage system.〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: November 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 734〈/p〉 〈p〉Author(s): Peng Chen, Lamei Zhang, Rumei Wang, Jimin Shang, Shuai Zhang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Two-dimensional (2D) semiconductors have been attracting considerable interests for the potential applications in nano-optoelectronic devices. Here, we study the electronic and optical properties of the ZrS〈sub〉2〈/sub〉/HfSe〈sub〉2〈/sub〉 van der Waals (vdW) heterobilayer, which presents an intrinsic type-II band alignment. The conduction band minimum (CBM) and the valence band maximum (VBM) are separately dominated by the ZrS〈sub〉2〈/sub〉 and HfSe〈sub〉2〈/sub〉 layers, respectively. More importantly, the superior optical absorption of the heterostructure can be reached to the 10〈sup〉6〈/sup〉 amounts in ultraviolet region. Our results suggest that the 2D ZrS〈sub〉2〈/sub〉/HfSe〈sub〉2〈/sub〉 vdW heterobilayer would be likely utilized in the optoelectronic devices.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉2D ZrS〈sub〉2〈/sub〉/HfSe〈sub〉2〈/sub〉 van der Waals heterostructure with a typical type-II band alignment, and the superior optical absorption are systematically discussed as for future optoelectronic devices.〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306840-ga1.jpg" width="258" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: November 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 734〈/p〉 〈p〉Author(s): Nam-Chol Ri, Ju-Hyok Wi, Chol-Hak Kim, Jong-Chol Kim, Su-Il Ri〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Using the density functional theory, we investigate the effect of partially hydrogenation and fluorination on the mechanical and electronic properties of the graphene nanoribbon under strains. The results demonstrate that stress and Young′s modulus of partially substituted hybrid systems by FGNR′s are smaller than those by GANR′s and FGANR′s. However, substitutions by FGNR′s increase the band gap of AGNRs more than ones by others, regardless of nanoroads and strains. Interestingly, for the hybrid system with 5-nanoroad of FGANR′s, two highest valence bands near Fermi level are almost in consistence, and the band widths get narrow according to increase of strain.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉The effect of partially hydrogenation and fluorination on the mechanical and electronic properties of the graphene nanoribbon under strain is investigated using the density functional theory.〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306797-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 September 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 731〈/p〉 〈p〉Author(s): Dong-Xing Song, Wei-Gang Ma, Xing Zhang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Metallic nanowire-dielectric composite has shown superior potential applications based on the excellent transport properties. However, the mechanism of heat conduction in such composite is still unclear due to the complicated percolation network. In this study, we proposed a method to equal the percolation network by a conductor with same conductance and opened nanowires under mass conservation. The contributions of the conductor and opened nanowires are estimated by Wiedemann–Franz law and effective medium approach. The results of present model are in excellent agreement with the numerical calculation of random walker algorithm.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306025-ga1.jpg" width="231" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Bin Zhang, Wang Kai, Tianhe Kang, Guanxian Kang, Guofei Zhao〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The effect of the basal spacing on CH〈sub〉4〈/sub〉 diffusion in kaolinite was first studied by molecular dynamics (MD) simulations. The results illustrated that the CH〈sub〉4〈/sub〉 self-diffusion coefficient and transport diffusion coefficient increased exponentially with the basal spacing. Kaolinite swelling and the intensity of the interaction between CH〈sub〉4〈/sub〉 and the kaolinite surface are two main parameters that can significantly determine the CH〈sub〉4〈/sub〉 diffusion. The larger the basal spacing of kaolinite, the smaller the amount of CH〈sub〉4〈/sub〉 adsorbed under unit volume conditions, resulting in an increase in the space for CH〈sub〉4〈/sub〉 diffusion. The intensity of the interaction between CH〈sub〉4〈/sub〉 and the kaolinite surface is weaker at higher basal spacing. The simulation results of our study also provide details of the correlation between adsorption and diffusion.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306116-ga1.jpg" width="269" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): A. Rajesh, G. Mangamma, T.N. Sairam, S. Subramanian〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The surface structure instability of the nanoscale Hydroxyapatite (HAP) and reduced graphene oxide (rGO) sheets under the dynamic chemical environment capable of forming host-guest complexes has been determined by nuclear magnetic resonance (NMR) spectroscopy and scanning probe microscopy (SPM). From the NMR and SPM studies, we have found that the interaction between the nanoHAP and rGO sheets is occurred through the surface PO〈sub〉x〈/sub〉H〈sup〉−〈/sup〉 group of nanoHAP with epoxy carbon of rGO. Complexation of rGO sheets with nanoHAP facilitates electron transfer between them and an enhanced piezo response of 65 ± 2.5 pm/V at the nanoHAP intercalated rGO region.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306086-ga1.jpg" width="358" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Yu Zhiyong, Xu Liang, Liang Zhenning, Wang Zhiyin〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Doping of TiO〈sub〉2〈/sub〉 with element Na from NaCl and immobilization of TiO〈sub〉2〈/sub〉 on raschig rings are carried out simultaneously by calcination at 500 °C for 5 h. XPS survey spectrum of the Na(0.1% mol)–TiO〈sub〉2〈/sub〉 (500 °C–5 h) shows that the element Na can be penetrated into TiO〈sub〉2〈/sub〉 lattice. The Na〈sup〉+〈/sup〉 in the Na(0.1% mol)–TiO〈sub〉2〈/sub〉 (500 °C–5 h) captures the photogenerated electron and Na〈sup〉+〈/sup〉 is reduced to Na, the electron and the hole can be separated effectively, which causes Na(0.1% mol)–TiO〈sub〉2〈/sub〉 (500 °C–5 h) to show stronger photocatalytic activity than pure TiO〈sub〉2〈/sub〉 (500 °C–5 h). Repetitive photocatalytic tests show that the Na(0.1% mol)–TiO〈sub〉2〈/sub〉/RR (500 °C–5 h) is stable enough in water. Based on the XPS data analysis, we point out the presence of Ti〈sup〉3+〈/sup〉 and Ti〈sup〉4+〈/sup〉 and the conversion between them on the catalyst surface, the formation of Ti〈sup〉3+〈/sup〉 is beneficial to the photocatalysis.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306062-ga1.jpg" width="292" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Ayhan Üngördü〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Tris(8‐hydroxyquinoline) gallium (Gaq3) is an alternative compound to tris(8‐hydroxyquinoline) aluminum (Alq3) which is an organic light emitting diode (OLED) material. The performance of Gaq3 incorporated into OLEDs has been seen to be superior compared to that of Alq3-based ones but the OLED properties of a substituted Gaq3 complex has been not studied yet. For this reason, the OLED performances of Gaq3 and its derivatives were investigated theoretically. Gaq3, functionalized Gaq3 derivatives and their dimers were designed. While monomer calculations were performed on the B3LYP/6-31G(d) level, dimer computations were carried out on the B3LYP/TZP level. The reorganization energies (λe and λh), ionization potentials and electron affinities (adiabatic and vertical), energy gaps, effective transfer integrals (Je and Jh) and charge transfer rates (Ke and Kh) of the aforementioned molecules were calculated. Based on these parameters, the OLED behaviors of the compounds were estimated.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306773-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Peng Zhao, Gang Chen〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Based on density functional theory and non-equilibrium Green’s function technique, we design planar four-coordinate Fe complexes-based molecular spin caloritronic devices with carbon nanotube bridges and electrodes, and investigate their spin caloritronic transport properties. The results show the thermally-driven spin currents are strongly dependent on the external magnetic field modulation. The underlying mechanisms are elucidated by Fermi-Dirac distribution function, spin-resolved transmission spectra, current spectra, spatial distributions of molecular projected self-consistent Hamiltonian orbitals. On the basis of these interesting spin caloritronic transport properties, we further propose the thermal spin molecular Boolean logic gates, such as AND, NOT, XOR and OR.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉Based on the spin caloritronic transport properties of PFCF-based molecular devices with carbon nanotube bridges and electrodes, thermal spin molecular Boolean logic gates are designed.〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306529-ga1.jpg" width="282" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Anthony Childress, Prakash Parajuli, Samuel Eyley, Wim Thielemans, Ramakrishna Podila, Apparao M. Rao〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉We examine the effect of nitrogen dopants in Few-layer graphene (FLG) cathodes on anion intercalation. Different nitrogen dopant configurations within the FLG were achieved by varying the synthesis parameters and their effects are compared. The dopant configurations of the samples were determined via X-ray photoelectron spectroscopy (XPS) and formation energies were calculated using density functional theory, allowing correlation between cell performance and dopant configuration. The reduced ion intercalation within the nitrogen doped FLG, and thus poor charge/discharge characteristics of nitrogen doped FLG cathodes, is attributed to the reduced mobility of the chloroaluminate ions in the presence of nitrogen dopants.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306505-ga1.jpg" width="318" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Feihong Xu, Jinchang Yin, Yiyu Lin, Lizhi Liu, Yuanzhi Shao〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉We report the impact of a PEGylated GNR on the structure of latent membrane protein 1 (LMP1) binding to tumor necrosis factor receptor (TNFR)-associated factor 3 (TRAF3) using molecular dynamics simulation. Focusing on the anisotropy of a GNR validated by experiment and finite-difference time-domain (FDTD) calculation, this study addressed three typical scenarios of LMP1-TRAF3 with a PEGylated GNR. The structure of LMP1-TRAF3 backbone, specifically the individual LMP1, changes with a PEGylated GNR included, and the variation is more significant along longitudinal axis than its transversal counterpart. Moreover, a heating-up GNR gains a more salient variation of LMP1 structure.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306591-ga1.jpg" width="396" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Huaiwei Zhang, Jianbo Qi〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The hydrogenation properties of the Laves phase compounds LaAl〈sub〉2-〈/sub〉〈em〉〈sub〉x〈/sub〉〈/em〉Ni〈em〉〈sub〉x〈/sub〉〈/em〉 have been studied at the various temperatures in the pressure of 5 MPa. Trace of Ni substitutions for Al in the alloys does not change their basic structures, and the hydrogen absorption rate is improved efficiently. The La〈sub〉3〈/sub〉Al〈sub〉11〈/sub〉 and LaH〈sub〉2.3〈/sub〉 phases can be formed in their hydrogenated states when the 〈em〉x〈/em〉 value is greater than 0.04. The hydrogen storage capacity can reach above 0.4 wt% for the LaAl〈sub〉1.92〈/sub〉Ni〈sub〉0.08〈/sub〉 alloy. The dehydrogenation activity energies of the various hydrides increase with the Ni contents in the alloys.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306396-ga1.jpg" width="269" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Guangpin Pan, Guozheng Zhao, Meng Wei, Yajuan Wang, Bo Zhao〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉In this paper, using a indirect competitive immunoassay, a electrochemical immunosensor based on hexestrol (HEX)-2-aminoethanethiol hydrochloride (AET)-gold nanoparticles (Au NPs)-glassy carbon electrode (GCE) was favorably prepared to simultaneous detection four phenolic estrogens: HEX, diethylstilbestrol (DES), dienestrol (DE) and bisphenol A (BPA). The HEX-AET-Au NPs-GCE was characterized by scanning electron microscopy (SEM), infrared spectrum (IR) and electrochemical impedance spectroscopy (EIS). A design strategy of HEX-AET-Au NPs-GCE was introduced by nano-sized effect, self-assembly and specific immune technology. The amperometric response sequence was DES 〉 DE 〉 BPA 〉 HEX by differential pulse voltammetry (DPV) with detection limits of 0.25, 0.15, 0.20 and 0.25 ng⋅mL〈sup〉−1〈/sup〉, respectively (S/N = 3), which indicates satisfactory linear range and selectivity. Compared with HPLC-MS/MS method, the accuracy of DE detection in real samples was carried out by the HEX-AET-Au NPs-GCE, which displays potential applications in phenolic estrogens detection of environment and food.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306384-ga1.jpg" width="390" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Hualong Tao, Linlin Su, Mengxia Wang, Juan Cai, Yan Cui, Zhihua Zhang, Bo Song, Ming He〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The electronic structures and magnetic properties of TM-doped LaZnAsO (TM = V, Cr, Mn, Fe, Co and Ni) were investigated based on first-principles calculations. Except Ni-doping, other systems can exhibit magnetism. The magnetism comes mainly from the d orbitals of TM dopants and the As-p orbitals near-neighboring the TM dopants. For the study of the preferred coupling, the Cr, Fe and Co-doping configurations are ferromagnetic ground states, while the antiferromagnetism are more stable for V and Mn-doping. The p-d hybridization between TM-3d and As-4p leads to the ferromagnetic coupling for the TM-TM pairs, which is the magnetic mechanism of the FM state.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306359-ga1.jpg" width="202" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 September 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 731〈/p〉 〈p〉Author(s): S.A. Khan, Gul Rehman, Iftikhar Ahmad, M. Maqbool, Cesare Franchini, B. Amin〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉M〈sub〉2〈/sub〉CX〈sub〉2〈/sub〉 (M = Mo,W; X = O,F) MXenes and their van der Waals heterostructures are investigated by first-principle calculations. Phonon spectrum has shown that Mo〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉/W〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉 and Mo〈sub〉2〈/sub〉CF〈sub〉2〈/sub〉/W〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉 heterostructures and corresponding monolayers are dynamically stable. W〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉 exhibits the properties of topological insulator and Mo〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉 is narrow band gap semiconductor, while Mo(W)〈sub〉2〈/sub〉CF〈sub〉2〈/sub〉 are metals. Mo〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉/W〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉 heterostructure indicates a possible topological feature similar to corresponding monolayers and reveals type-II band alignment. Mo〈sub〉2〈/sub〉CF〈sub〉2〈/sub〉/W〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉 heterostructure generating n-type Schottky contact with 0.139 eV barrier height. Large absorption in the visible region is observed for Mo〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉 and blue shift is noticed for W〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉 and W〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉/Mo〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉heterostructure, especially the part contributed by Mo〈sub〉2〈/sub〉CO〈sub〉2〈/sub〉.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S000926141930586X-ga1.jpg" width="498" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Jakub Brzeski, Marcin Czapla, Piotr Skurski〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The mechanism of the (CH〈sub〉3〈/sub〉)〈sub〉2〈/sub〉CCH〈sub〉2〈/sub〉 + H〈sub〉2〈/sub〉S → (CH〈sub〉3〈/sub〉)〈sub〉3〈/sub〉CSH reaction catalyzed by various superacids (HBF〈sub〉4〈/sub〉, HAsF〈sub〉6〈/sub〉, and HSbF〈sub〉6〈/sub〉) was investigated theoretically using the ab initio CCSD(T) and MP2 methods and the aug-cc-pVDZ/LANL2DZ basis sets. The effects of surrounding solvent molecules were approximated by employing the PCM solvation model. The most important findings include the observation that each superacid considered is capable of effectively catalyzing isobutene hydrosulfurization as it reduces the activation barrier by ca. 95% in comparison to the uncatalyzed process.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S000926141930613X-ga1.jpg" width="370" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Pablo A. Ochoa Rodríguez, Gina A. Pecchi, Sandra G. Casuscelli, Verónica R. Elías, Griselda A. Eimer〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Mesoporous TiO〈sub〉2〈/sub〉 nanoparticles synthesized by the sol-gel method were impregnated with different iron contents (0.0125, 0.025, 0.1, 1.0 wt%). The samples were characterized by XRD, UV–Vis DR, N〈sub〉2〈/sub〉 adsorption/desorption, SEM and TEM. Their photocatalytic activity was evaluated in terms of the degradation and mineralization of acid orange 7 (AO7) in aqueous solution under UV–Vis and visible radiation. An iron loading of 0.1 wt% allowed enhance the photocatalytic performance. This behavior is attributed to the Fe〈sup〉3+〈/sup〉 ions finely dispersed on the titania surface, whose presence decrease the band gap and could stabilize the separation between the photogenerated electron-hole pairs.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306153-ga1.jpg" width="424" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Sarah T. Stokes, John E. Bartmess, Angela Buonaugurio, Yi Wang, Soren N. Eustis, Kit H. Bowen〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The photoelectron spectra of the linear C〈sub〉n〈/sub〉H〈sub〉2n+1〈/sub〉O〈sup〉−〈/sup〉 (n = 1–9) alkoxide anions are presented, building on previous reports pertaining to n = 1–3. The vertical detachment energies (VDE) and electron affinities (EA) show a monotonic increase with carbon chain length and are used in thermochemical cycles in conjunction with previously reported gas phase acidities of their corresponding alcohols to determine the O〈img src="https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd"〉H bond dissociation energies for these alcohols.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306104-ga1.jpg" width="261" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Hidetaka Takaki, Shuhei Inoue, Yukihiko Matsumura〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉To reveal the photochromism (PC) in double-layer metal oxide films, we investigated reduction, considered to be the cause of PC, by XPS and confirmed reduction occurred near the interface. We synthesized various double-layer metal oxide films to investigate the conditions for PC and confirmed several showed PC than reported to date. From these results and consideration of the band structures of the systems, we suggest a mechanism for PC, involving electron movement through the interface and reduction of the interface by those electrons. Consequently, we found requirement about the electronic structure for PC to occur in double layer metal oxide.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305925-ga1.jpg" width="373" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Bipan Dutta, Joydeep Chowdhury〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉This paper reports detail study on the Raman and temperature dependent IR spectra of hydroxylamine-O-sulfonic acid molecule. Complete vibrational analyses of the molecule have been reported based on 〈em〉ab initio〈/em〉 calculations. Raman and IR spectra captured at room temperature suggest the presence of both the dimeric D1 and D2 forms of the molecule. However, the IR spectra of the molecule recorded at elevated temperatures mark the explicit presence of the D2 form of the molecule. The theoretically simulated temperature dependent dynamic IR spectra have the capability to predict the dynamics of hydrogen bonded complex formation or destruction under external perturbation.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306177-ga1.jpg" width="329" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Yingli Su, Haisheng Ren, Xiangyuan Li〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The expression of solvatochromic Stokes shift was deduced using self-consistent SS-PCM/TD-DFT method based on the novel nonequilibrium solvation theory. As a typical case, a fluorescent dye of 2,5-bis (6-amine-benzoxazol-2-yl) thiophene (BBTA) was investigated. The obtained absorption and emission energies as well as Stokes shift for BBTA in DMSO are in line with available experimental findings. The contributions to the solvatochromic shift are discussed and the electrostatic components are found to be crucial for the electronic absorption and emission spectra in polar solvents. We hope this work can shed new light on the synthesis and application of fluorescent organic dyes.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306128-ga1.jpg" width="258" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Yingjie Du, Haibo Li〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Porous carbon supported carbon nanotube@CoP (PC@CNT@CoP) with 3D polyhedron structure has been prepared by a modified phosphorization approach for lithium ion batteries with enhanced performance. As a result, PC@CNT@CoP electrode exhibits high initial discharge capacity of 2410.9 mAh⋅g〈sup〉−1〈/sup〉 at current density of 0.1 A⋅g〈sup〉−1〈/sup〉 in the first circle, and reversible charge capacity of 1187.5 mAh⋅g〈sup〉−1〈/sup〉. After 50 circles, the discharge capacity is 951.6 mAh⋅g〈sup〉−1〈/sup〉, indicating 85.1% capacitance remaining. Even the current density increased to 5 A⋅g〈sup〉−1〈/sup〉, the electrode still possesses capacitance of 155.4 mAh⋅g〈sup〉−1〈/sup〉, illustrating the excellent rate capability.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉The PC@CNT@CoP was synthesized from direct carbonization and post-phosphorization of ZIF-67 for lithium ions battery with enhanced performance.〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306050-ga1.jpg" width="266" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Jian Ren, Yanyan Xue, Lin Wang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉We predict SO〈sub〉2〈/sub〉-sensing performance of Pd, Ag, and Au, Pt -doped MoSe〈sub〉2〈/sub〉 monolayer by the density functional theory (DFT). The results demonstrate that the adsorption of SO〈sub〉2〈/sub〉 gas molecule on the MoSe〈sub〉2〈/sub〉 is energetically favorable, which gives rise to the most stable configurations. Besides, the SO〈sub〉2〈/sub〉 gas molecule are physisorbed on the pristine MoSe〈sub〉2〈/sub〉 monolayer surface due to the weak interface combination, with metal doping, the adsorption energy and chemical adsorption are all enhanced. Most notably, the meatal doped MoSe〈sub〉2〈/sub〉 monolayer might be a good candidate for low-cost, highly active, and stable catalysts and gas sensors, providing an avenue to facilitate the design of high active MoSe〈sub〉2〈/sub〉-based two-dimensional gas sensors.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306037-ga1.jpg" width="265" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Soumen Saha, Srabani Ghosh, Suman Ghosh, Trishnendu Roy, Bijoy Krishna Dolui〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The saturated solubilities of DL- Tyrosine, DL-Leucine, DL-Isoleucine and DL-Threonine in binary aqueous dipolar aprotic acetonitrile solvent were estimated by ‘formol titrimetry’ at nine equidistant temperatures under 0.1 MPa pressure. The chemical effects of the standard transfer energetics of these amino acids obtained after elimination of cavity forming, dipole-dipole and dipole-induced dipole interaction effect from the total, are useful to know about chemical stability of it in such system and solvent-solvent interaction therein. Hydrophobic and hydrophilic interactions of standard transfer Gibbs free energies and entropies, as obtained after subtraction of dispersion from chemical interaction are guided by the attached side chains.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉Variation of 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg"〉〈mrow〉〈mi mathvariant="normal"〉Δ〈/mi〉〈msubsup〉〈mi〉G〈/mi〉〈mrow〉〈mtext〉t,H1HbH〈/mtext〉〈/mrow〉〈mtext〉0〈/mtext〉〈/msubsup〉〈mrow〉〈mo stretchy="false"〉(〈/mo〉〈mi〉i〈/mi〉〈mo stretchy="false"〉)〈/mo〉〈/mrow〉〈/mrow〉〈/math〉 of DL-Tyrosine, DL-Leucine, DL-Isoleucine and DL-Threonine with mole % ACN in aqueous Acetonitrile (ACN) binary mixture at 298.15 K.〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306165-ga1.jpg" width="267" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): N. Thangamani, N. Bhuvaneshwari〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Increasing applications of nanoparticles (NPs) especially metallic nanoparticle plays an important role. Gold is one of the most useful metallic nanoparticles. Au NPs having unique physio-chemical characteristics and wide usage in different field applications. It is proved that Au NPs synthesized using green plants are eco-friendly, inexpensive, have good anti-microbial activities against micro-organisms. Although silver has a long history of being used as an anti-microbial, in recent years Au NPs has become a good completion for silver and it can fight against 〈em〉E-coli〈/em〉 bacteria. In our research work, green synthesis of Au NPs and its applications on medical and biological.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305573-ga1.jpg" width="323" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Houda Felhi, R. Dhahri, M. Smari, E. Dhahri, E.K. Hlil〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉We present a dc magnetization study of the critical phenomena of a manganite oxide La〈sub〉0.5〈/sub〉Ca〈sub〉0.2〈/sub〉Ag〈sub〉0.3〈/sub〉MnO〈sub〉3〈/sub〉 single crystal. Based on the assumption of a continuous (second order) manganite transition for our sample, we have determined the critical temperature Tc = 264 K and the critical exponents 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"〉〈mrow〉〈mi〉β〈/mi〉〈mo linebreak="goodbreak" linebreakstyle="after"〉=〈/mo〉〈mtext〉0.18259〈/mtext〉〈mo〉±〈/mo〉〈mn〉0〈/mn〉〈mo〉.〈/mo〉〈mtext〉004〈/mtext〉〈/mrow〉〈/math〉 (β: critical exponent for the temperature dependence of spontaneous magnetization just below T〈sub〉C〈/sub〉), 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg"〉〈mrow〉〈mi〉γ〈/mi〉〈mo linebreak="goodbreak" linebreakstyle="after"〉=〈/mo〉〈mn〉0.81967〈/mn〉〈mo〉±〈/mo〉〈mn〉0.0〈/mn〉〈mo〉.〈/mo〉〈mn〉029〈/mn〉〈/mrow〉〈/math〉 (γ: critical exponent for the inverse initial susceptibility just above T〈sub〉C〈/sub〉) and 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si4.svg"〉〈mrow〉〈mi〉δ〈/mi〉〈mo linebreak="goodbreak" linebreakstyle="after"〉=〈/mo〉〈mn〉5.45〈/mn〉〈mo〉±〈/mo〉〈mn〉0.006〈/mn〉〈/mrow〉〈/math〉 (〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si5.svg"〉〈mrow〉〈mi〉δ〈/mi〉〈/mrow〉〈/math〉: critical exponent for the Widom scaling relation (T = T〈sub〉C〈/sub〉)). From the field dependence of the magnetic entropy 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si6.svg"〉〈mrow〉〈mi mathvariant="normal"〉Δ〈/mi〉〈msub〉〈mi〉S〈/mi〉〈mi〉M〈/mi〉〈/msub〉〈/mrow〉〈/math〉 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si7.svg"〉〈mrow〉〈mfenced close=")" open="("〉〈mrow〉〈mrow〉〈mfenced close="|" open="|"〉〈mrow〉〈mrow〉〈mi mathvariant="normal"〉Δ〈/mi〉〈msub〉〈mi〉S〈/mi〉〈mi〉M〈/mi〉〈/msub〉〈/mrow〉〈/mrow〉〈/mfenced〉〈mo〉∝〈/mo〉〈msup〉〈mi〉H〈/mi〉〈mi〉n〈/mi〉〈/msup〉〈/mrow〉〈/mrow〉〈/mfenced〉〈/mrow〉〈/math〉 and the relative cooling power (RCP) 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si8.svg"〉〈mrow〉〈mfenced close=")" open="("〉〈mrow〉〈mrow〉〈mi mathvariant="italic"〉RCP〈/mi〉〈mo〉∝〈/mo〉〈mi〉H〈/mi〉〈mo〉∧〈/mo〉〈mrow〉〈mfenced close=")" open="("〉〈mrow〉〈mrow〉〈mn〉1〈/mn〉〈mo〉+〈/mo〉〈mrow〉〈mfenced close=")" open="("〉〈mrow〉〈mrow〉〈mn〉1〈/mn〉〈mo stretchy="false"〉/〈/mo〉〈mi〉δ〈/mi〉〈/mrow〉〈/mrow〉〈/mfenced〉〈/mrow〉〈/mrow〉〈/mrow〉〈/mfenced〉〈/mrow〉〈/mrow〉〈/mrow〉〈/mfenced〉〈/mrow〉〈/math〉, it was possible to evaluate the critical exponents of the magnetic phase transitions. Their values are in good agreement with those obtained from the critical exponents using a modified Arrott method.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306049-ga1.jpg" width="300" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Kuo Hu, Ziyu Wei, Zhenxing Yang, Guangri Jia, Jiajun Dong, Luyao Zhu, Xianhong Fan, Mingguang Yao〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉We report a one-step process to prepare high activity few-layers g-C〈sub〉3〈/sub〉N〈sub〉4〈/sub〉 by a self-exfoliated method. Two kinds of few layers materials are obtained from heating melamine (M-CN) and urea (U-CN), respectively. Although both materials exhibit similar high specific surface area, the conductive band position of M-CN (−1.89 eV) is obviously lower than U-CN (−1.45 eV). As a result, the M-CN sample exhibits a much higher hydrogen evolution rate than U-CN. Remarkably, the hydrogen evolution rate of M-CN is 37 higher than the bulk. Our results provide a new strategy for the preparing few-layers g-C〈sub〉3〈/sub〉N〈sub〉4〈/sub〉 for high photocatalytic performance.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305858-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Hiroaki Sato, Hiroshi Yao〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Magnetic circular dichroism (MCD) is demonstrated for Ag nanodecahedra with different morphological qualities or purities that involve the presence/absence of rounded/regular polyhedra and/or of small quasi-spherical particles. UV-vis extinction spectra exhibit two characteristic localized surface plasmon resonance (LSPR) peaks and are almost identical between the examined samples (namely, rather insensitive to their morphological quality). In contrast, MCD profiles are strongly quality-dependent. Spectral deconvolution analysis of both extinction and MCD gives a useful relationship between the quality and spectroscopic features. We then propose that MCD spectroscopy is facilely applicable to the evaluation of morphological quality in Ag nanodecahedra.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306098-ga1.jpg" width="290" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Juan I. Rodríguez, Ulises A. Vergara-Beltran, Jochen Autschbach〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Relativistic unrestricted time-dependent density functional theory calculations were performed for obtaining the absorption spectra of gold-cluster complexes 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si71.svg"〉〈mrow〉〈msub〉〈mrow〉〈mi mathvariant="italic"〉Au〈/mi〉〈/mrow〉〈mrow〉〈mn〉4〈/mn〉〈/mrow〉〈/msub〉〈mo linebreak="badbreak"〉-〈/mo〉〈mi〉S〈/mi〉〈mo linebreak="badbreak"〉-〈/mo〉〈msub〉〈mrow〉〈mi〉C〈/mi〉〈/mrow〉〈mrow〉〈mi〉n〈/mi〉〈/mrow〉〈/msub〉〈msub〉〈mrow〉〈mi〉H〈/mi〉〈/mrow〉〈mrow〉〈mn〉2〈/mn〉〈mi〉n〈/mi〉〈/mrow〉〈/msub〉〈mo linebreak="badbreak"〉-〈/mo〉〈msup〉〈mrow〉〈mi〉S〈/mi〉〈/mrow〉〈mrow〉〈mo〉′〈/mo〉〈/mrow〉〈/msup〉〈mo linebreak="badbreak"〉-〈/mo〉〈msubsup〉〈mrow〉〈mi mathvariant="italic"〉Au〈/mi〉〈/mrow〉〈mrow〉〈mn〉4〈/mn〉〈/mrow〉〈mrow〉〈mo〉′〈/mo〉〈/mrow〉〈/msubsup〉〈/mrow〉〈/math〉 (n = 2–5). The range-separated exchange-correlation functional CAMYB3LYP was used to properly predict charge transfer excitations. The absorption UV–vis spectrum is not affected by size if structure and metal-molecule bonding remains similar. Changes in the ‘local’ structure and bonding have drastic effects on these systems’ electronic transitions. The HOMO-LUMO gap of the cluster complexes shows a zig-zag behavior typical of gold nanoclusters with respect to the size of the alkanedithiol chain (n).〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305974-ga1.jpg" width="276" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Rui Wang, Wanrun Jiang, Zexing Qu, Yu Zhu, Yanqiang Yang, Zhigang Wang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Energy transfer plays an important role in the preservation and application of energetic molecules. An atomic-level understanding is necessary to delineate the chemical reaction mechanism, aiming at the possible modulation of related processes. In this work, by exciting the C–H stretching motion of nitromethanes, we studied intermolecular vibrational energy transfer by first-principles molecular dynamics (MD). It was observed for the first time that intramolecular vibrational energy redistribution (IVR) can be slower than intermolecular energy transfer in this system. More importantly, the energy-transfer process could lead to conformational rearrange. These findings offer a guidance for modulating the energy-transfer process and provide a theoretical basis for better understanding intermolecular vibrational energy transfer in energetic systems.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉The different phenomena of vibrational energy transfer in nitromethane dimer by differently stimulating the C-H stretching vibration.〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306566-ga1.jpg" width="277" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Premaja R. Remya, Brijesh Kumar Mishra, C.N. Ramachandran, N. Sathyamurthy〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Interaction energy, enthalpy and Gibbs free energy for (HF)〈em〉〈sub〉n〈/sub〉〈/em〉@C〈sub〉60〈/sub〉, 〈em〉n〈/em〉 = 1–4 were calculated using the density functional theoretic method (DFT(MN15)/aug-cc-pVTZ//aug-cc-pVDZ). The interaction energy was found to be −14.9 kcal/mol for HF@C〈sub〉60〈/sub〉 and −5.1 kcal/mol for (HF)〈sub〉2〈/sub〉@C〈sub〉60〈/sub〉. The HF dimer has the two HF molecules forming an L-shaped structure with an extremely short hydrogen bond. While the trimer retains its hydrogen bonded triangular shape inside the cage, the tetramer has the fluorine atoms arranged in a pyramidal shape. There is an elongation of the HF bond length and a significant red shift in the H-F vibrational frequency in all cases.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306517-ga1.jpg" width="254" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Sarit K. Ghosh, Venkata K. Perla, Shihai Zhang, Kaushik Mallick〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Dielectric and charge-discharge performance of carbon nitrite supported bismuth sulfide nanoparticle (BS) has been reported, where, an in-situ route was applied for the synthesis of sulfide particles. The XRD analysis indicates the crystalline nature and the TEM image shows the size and dispersion of the BS. The material sustained at the dielectric breakdown voltage of 2 kV for 10〈sup〉3〈/sup〉 s and the maximum polarization was obtained 0.25 μC/cm〈sup〉2〈/sup〉 under the electric field of 6.5 kV/mm. The synthesized material attended a stable charge and discharge energy density 114 mJ/cm〈sup〉3〈/sup〉 and 70 mJ/cm〈sup〉3〈/sup〉 respectively for the period of 10〈sup〉3〈/sup〉 cycles.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306554-ga1.jpg" width="287" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): R.R. Valiev, R.M. Gadirov, K.M. Degtyarenko, D.V. Grigoryev, R.T. Nasubullin, G.V. Baryshnikov, B.F. Minaev, S.K. Pedersen, M. Pittelkow〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Organic Light Emitting Dioides (OLED)devices were fabricated with blue emission based on azatrioxa[8]circulene and 4,4-N,N′-Dicarbazolyl-1,1′-biphenyl (CBP) with maximum brightness of 840 kd/m〈sup〉2〈/sup〉 at 12 V and the starting voltage of 3.5 V. The vibronic emission spectrum was analyzed by the promotive modes calculation method. The electroluminescence of fabricated OLED device is caused by the 0-0 electronic transition and single excitations of 1473 cm〈sup〉−1〈/sup〉 and 1673 cm〈sup〉−1〈/sup〉 modes and combinations thereof.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306487-ga1.jpg" width="312" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Yao-Ting Zheng, Min He, Guang-xu Cheng, Zaoxiao Zhang, Fu-Zhen Xuan, Zhengdong Wang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The lithiation process of carbon coated silicon nanoparticles is simulated using molecular dynamics simulation in order to unveil the kinetics mechanism. The simulation shows that lithium ions are activated by charged carbon coating under coulombic and Van der Waals force. The lithiation reaction is determined by the activation degree of Li ions which varies on the carbon density, not by the diffusion amount of Li ions. It can interpret well the abnormal phenomenon that bigger diffusion flux of lithium ions does not bring about faster lithiation reaction rate and reveals the shortcoming of Butler-Volmer model describing the charge-transfer/ions-diffusion-controlled electrochemical kinetics.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306463-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Pradipta Bandyopadhyay, Pinaki Gupta-Bhaya〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Macroion-counterion systems with large differences in charge and size are models for describing complex electrostatics in colloids and biophysics. Pair correlation functions (PCF) of such a system, a negatively charged macroion with a mono and a divalent counterion were calculated by Integral equation theory in the hypernetted chain (HNC) approximation and by Monte Carlo simulation and were compared. The HNC solutions were obtained on a log spaced grid. The comparison shows that while macroion-macroion PCF calculated in the two theories agree, significant differences exist in the macroion-counterion and counterion-counterion PCF.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉How do Ornstein-Zernike eq. (HNC closure) and Monte Carlo simulation compare for highly asymmetric electrolytes?〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306451-ga1.jpg" width="260" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Andreas Erbs Hillers-Bendtsen, Frederik Ørsted Kjeldal, Kurt V. Mikkelsen〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉 〈p〉In this study, we present the changes in molecular solar thermal energy storage properties of the 3-amino-substituted-dihydroazulene/vinylheptafulvene photo- and thermochromic system induced by physisorption of the system onto different nanoparticles. The calculations are carried out with a combined quantum mechanical/molecular mechanical method where the molecules are described by density functional theory. The nanoparticles are represented using molecular mechanics.〈/p〉 〈p〉We find that both the energy storage capability and back reaction barrier for the system can be influenced by the nanoparticles. The influence depends on the type of nanoparticle, the orientation of the molecular system, and the molecule-cluster separation.〈/p〉 〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306426-ga1.jpg" width="199" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Shanza Rauf Khan, Saba Jamil, Hummayun Rashid, Shahid Ali, Safyan A. Khan, Muhammad Ramzan Saeed Ashraf Janjua〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Precursors calcined egg shell and agar are used to synthesize calcium carbonate particles by solvothermal method using ethylene glycol/water solvent system. The synthesized products are calcined at 700 and 900 °C for 5 h. Calcination temperature has significantly influence the morphology and composition of particles. Calcium carbonate particles are converted into calcium hydroxide particles after calcining at 900 °C for 5 h. Reitveld refinement is performed on XRD data of all products and their structural models are constructed. Data analysis shown that crystal system of all products is same, but the atomic coordinates have changed after calcination treatment. Scanning and transmission electron microscopic techniques are used for analysis of surface and internal morphology of products. Prepared products are used as catalyst for degradation of Congo red in aqueous medium. Prepared products are also used as fuel additive. Results indicate that the products possess significant potential to be used as catalyst and fuel additive. The product is comprised of oval shaped particles. The size of these oval shaped nanoparticles lies in the range of 80–120 nm.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306438-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Christos S. Garoufalis, Zaiping Zeng, Gabriel Bester, David B. Hayrapetyan, Sotirios Baskoutas〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Using the empirical pseudopotential method, the electronic and optical properties of zigzag and armchair colloidal ZnO nanoribbons have been studied focusing on their thickness and width dependence. Our results indicate that contrary to what has been theoretically predicted for epitaxially grown nanoribbons, both colloidal types exhibit semiconducting behavior. Furthermore the absorption spectra for both nanoribbons are mainly dominated by y-polarized transitions while for the case of zigzag nanoribbons there is a higher energy x-polarized peak. The increase of confinement along the y-direction in zigzag nanoribbons leads to a suppression of the y-polarized peak, leaving back a purely x-polarized optical gap.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306402-ga1.jpg" width="211" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): K. Miyagawa, T. Kawakami, H. Isobe, M. Shoji, S. Yamanaka, K. Nakatani, M. Okumura, T. Nakajima, K. Yamaguchi〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Domain-based local pair natural orbital (DLPNO) coupled cluster single and double (CCSD) with triple perturbation (T) correction methods were applied for six different S〈sub〉1〈/sub〉 structures of oxygen evolving complex (OEC) of photosystem II (PSII), showing that right-opened three S〈sub〉1〈/sub〉 structures were nearly degenerated in energy. The DLPNO- CCSD(T0) calculations support proposals of the multi-intermediate models for the S〈sub〉1〈/sub〉 state in accord with the EPR, other experimental and DFT computational results.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306414-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 3 August 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): Lou Massa, Todd Keith, Youji Cheng, Chérif F. Matta〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The kernel energy method (KEM) has been widely applied to predict the properties of large molecules from kernels fragments in a fast and reliable manner. Kernels are typically made of many atoms raising the question of whether the accuracy of KEM is traceable to the atomic level? An exact atomic decomposition of the molecular energy within the Quantum Theory of Atoms in Molecules (QTAIM), termed “Interacting Quantum Atoms (IQA)”, performed on a triglycyl model demonstrates that this is 〈em〉not〈/em〉 the case. The Kernel energies are found to be up to an order of magnitude more accurate than the underlying IQA atomic energies. The accuracy of KEM energies is, thus, the result of a subtle cancellation of errors among the different atoms composing the kernels.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306311-ga1.jpg" width="259" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Kazutaka Hirakawa, Yume Hosokawa, Yoshinobu Nishimura, Shigetoshi Okazaki〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The S〈sub〉2〈/sub〉 fluorescence quantum yield of an electron-donor-connecting porphyrin, 5-(9-phenanthryl)-10,15,20-tris(4-pyridyl)porphyrin zinc complex, was significantly smaller than that of its reference compound (5,10,15,20-tetra(4-pyridyl)porphyrin zinc complex), whereas the S〈sub〉1〈/sub〉 fluorescence was not quenched by the phenanthryl moiety. In addition to S〈sub〉2〈/sub〉 fluorescence quenching, the emission of intramolecular exciplex was observed. These phenomena suggest the electron transfer from the phenanthryl moiety, resulting in the formation of non-emissive charge separation or emissive exciplex states, depending on solvent polarity. These states relax to the S〈sub〉1〈/sub〉 state, leading to the intersystem crossing to the T〈sub〉1〈/sub〉 state and singlet oxygen generation.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306335-ga1.jpg" width="481" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Romain Mavudila, Jules Tshishimbi Muya, Chung Hoeil, Okuma Emile Kasende〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉MP2/6-311+G(d,p) was employed to study the mechanism of the initial step of ring opening of temozolomide (TMZ-H) and its substituted, TMZ-R (R = Cl, OH, CF3) analogues. The study reveals that the difference formation energies of substituted MTIC acids with respect to MTIC acid are ranging between 0.44 and 1.58 kcal/mol. The ring opening of TMZ-R along pathway-2 leads to the lowest conformer (D), whereas reactions along pathway-1 give rise to lower transition states. The barrier energies of TMZ-R are 1.60–3.75 kcal/mol larger than TMZ-H. The conformational analysis reveals that intramolecular hydrogen bonds do not have a stabilizing effect in water solvent.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉Ring opening reaction of the formation of substituted MTIC acids at M062X/6-31G(d). Path-2 B-D-F: (B: TMZ-H, D: TMZ-Cl, F: TMZ-OH). Path-1 H-J-L: (H: TMZ-H, J: TMZ-CF3, L: TMZ-OH).〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306323-ga1.jpg" width="298" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Khang D. Pham, Trinh D. Nguyen, Huynh V. Phuc, Nguyen N. Hieu, H.D. Bui, Bin Amin, Chuong V. Nguyen〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉In this work, we investigate the structural and electronic properties of the combined InSe/Ca(OH)〈sub〉2〈/sub〉 heterostructure through density functional theory. It suggests that a combination of InSe and Ca(OH)〈sub〉2〈/sub〉 tends to a significant decrease in the band gap of the heterostructure, which may result from the vacuum energy difference of the monolayers. The InSe/Ca(OH)〈sub〉2〈/sub〉 heterostructure mediates by the weak vdW interactions and possesses a type-II semiconductor with a direct band gap of 0.55 eV, which can also be engineered by applying electric field or vertical strains. The semiconductor-to-metal and direct-to-indirect transitions can also emerge, which make InSe/Ca(OH)〈sub〉2〈/sub〉 heterostructure promising material for electronic nanodevices.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S000926141930630X-ga1.jpg" width="288" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Xinyang Zhang, Zhaofeng Chen, Cao Wu, Junxiong Zhang, Fei Wang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉ZnFe〈sub〉2〈/sub〉O〈sub〉4〈/sub〉 spinel nanopowders are synthesized successfully by a simple solvothermal reaction. The X-ray diffraction results show that the ZnFe〈sub〉2〈/sub〉O〈sub〉4〈/sub〉 nanopowders with the impurity are formed at 700–1100 ℃, whereas the temperature is up to 1200 ℃, the pure ZnFe〈sub〉2〈/sub〉O〈sub〉4〈/sub〉 nanopowders are obtained. UV–Vis-NIR spectra study indicates that the optical absorbance of ZnFe〈sub〉2〈/sub〉O〈sub〉4〈/sub〉 nanopowders rises with the sintering temperatures increase. However, the energy bandgap of ZnFe〈sub〉2〈/sub〉O〈sub〉4〈/sub〉 nanopowders decreases with the sintering temperatures increase. The largest infrared emissivity is 0.970 when the test temperature is at 900 ℃, which has great potential applications in infrared coatings, infrared insulation and heating fields.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S000926141930627X-ga1.jpg" width="248" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Ahmad Kamalianfar, Mammoud Goodarz Naseri, Siamak Pilban Jahromi〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉New insights into controlling boundary layer thickness are investigated in growth of hierarchical metal oxides on a tilted substrate. Cr〈sub〉2〈/sub〉O〈sub〉3〈/sub〉-decorated ZnO nanostructures with different densities and lengths were successfully synthesized by a combination of chemical and physical techniques and investigated as a H〈sub〉2〈/sub〉S sensor. By tilting the substrate relative to the incoming gas flow, a boundary layer of non-uniform thickness was created over the substrate. The sensing results of Cr〈sub〉2〈/sub〉O〈sub〉3〈/sub〉-ZnO hierarchical structures indicated that decoration of the Cr〈sub〉2〈/sub〉O〈sub〉3〈/sub〉 nano-particles on ZnO nanostructures significantly enhanced the response to H〈sub〉2〈/sub〉S, Liquefied petroleum gas and ethanol at low temperature.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306281-ga1.jpg" width="254" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Huijuan Jing, Rongjian Sa, Ge Xu〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉In this study, the effect of hydrostatic strain on the structural, electronic and optical properties of CsPbI〈sub〉3〈/sub〉 was investigated by using first-principles calculations. The calculated results show that the band gap of CsPbI〈sub〉3〈/sub〉 can be tuned from 1.03 to 2.14 eV when the strain ranges from −5% to 5%. A suitable band gap (1.34 eV) of CsPbI〈sub〉3〈/sub〉 can be obtained under a strain of −3% (1.40 GPa). The calculated elastic constants further imply that this compound is stable under the abovementioned condition. Moreover, bandgap narrowing leads to the stronger optical absorption in the visible light region.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306141-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Krishna Daware, Manasi Kasture, Ramchandra Kalubarme, Rakesh Shinde, Kashinath Patil, Norihiro Suzuki, Chiaki Terashima, Suresh Gosavi, Akira Fujishima〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The present paper demonstrates a development of simple, sensitive and selective optical probe for detection of Pb〈sup〉2+〈/sup〉 ions in water using monodispersed silica-gold core-shell nanostructures (SiO〈sub〉2〈/sub〉@Au NSs). Structural and elemental analysis confirms the phase purity of nanostructures. The SPR studies for SiO〈sub〉2〈/sub〉@Au NSs reveals, linear dynamic range for Pb〈sup〉2+〈/sup〉 ions detection, in the concentration range of 100 ppb to 2 ppm, with detection limit of 100 ppb, which is 5 times higher than AuNPs. Cross sensitivity study confirm its selectivity towards Pb〈sup〉2+〈/sup〉 ions over other metal ions. XPS analysis shows the interaction of Pb〈sup〉2+〈/sup〉 ions with core-shell NPs.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉Schematic representation of SiO〈sub〉2〈/sub〉@Au NSs synthesis and detection rout for Pb ions.〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306074-ga1.jpg" width="248" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Wenchao Zhao, Wenjie Zhao, Zhiping Huang, Gang Liu, Bin Wu〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Hexagonal boron nitride and cubic boron nitride were modified by polydopamine to improve dispersion in epoxy resin (EP). The average coefficient of friction (COF) of EP-HBN@PDA coating decreased under dry and seawater condition compared to EP indicating BN possessed self-lubricating effect. COF decreased with CBN content raising in seawater, because seawater removed debris including BN particles and CBN with high hardness improved rigidity of coatings. Wear rates of EP-CBN@PDA coating decreased by 68.88% and 97.95% compared to EP-HBN@PDA, and binary-filled coating performed excellently under seawater, it revealed CBN was more effective than HBN in improving load carrying capacity of coatings.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306268-ga1.jpg" width="255" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 September 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 731〈/p〉 〈p〉Author(s): Trinh Le Huyen, Tien V. Pham, Minh Tho Nguyen, M.C. Lin〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Mechanism and kinetics of the reactions of the hydrated electron (e〈sup〉−〈/sup〉〈sub〉aq〈/sub〉) with H〈sub〉3〈/sub〉O〈sup〉+〈/sup〉 and NH〈sub〉4〈/sub〉〈sup〉+〈/sup〉 cations were determined using quantum chemical computations with both density functional theory (B3LYP) and wavefunction (MP2 and CCSD(T)) methods and the 6-311++G(3df,2p) basis set, in conjunction with a PCM method for treating structures in solution. Although both reactions occur with a hydrogen atom transfer, their mechanisms differ from each other by kinetic results. While the reaction of e〈sup〉−〈/sup〉〈sub〉aq〈/sub〉 and H〈sub〉3〈/sub〉O〈sup〉+〈/sup〉 in solution is diffusion-controlled, NH〈sub〉4〈/sub〉〈sup〉+〈/sup〉 reacts with e〈sup〉−〈/sup〉〈sub〉aq〈/sub〉 via a transition structure with H-tunneling. The predicted rate constants agree well with available experimental results.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305767-ga1.jpg" width="266" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 September 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 731〈/p〉 〈p〉Author(s): Muthu Dinesh, Chinnasamy Revathi, Yuvaraj Haldorai, Ramasamy Thangavelu Rajendra Kumar〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉In this work, manganese dioxide (MnO〈sub〉2〈/sub〉) nanostructure (~100 nm) were decorated on the surface of MWCNTs (multi-walled carbon nanotubes). From the electrochemical measurements, it was observed that hydrogen peroxide (H〈sub〉2〈/sub〉O〈sub〉2〈/sub〉) sensor based on the MWCNTs/MnO〈sub〉2〈/sub〉 showed a wide linear range (100 µM−20.5 mM) with a limit of detection of 6.97 µM and sensitivity of 13.9 µA/mM/cm〈sup〉2〈/sup〉. In addition, the electrode exhibited high stability, good selectivity and long shelf-life for the detection of H〈sub〉2〈/sub〉O〈sub〉2〈/sub〉. The high surface area of the composite and good electrocatalytic activity of MnO〈sub〉2〈/sub〉, which make the electrode a promising transducer for non-enzymatic H〈sub〉2〈/sub〉O〈sub〉2〈/sub〉 sensing.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419305846-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 23 June 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): B.J.C. Cabral〈/p〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Daniel Forrer, Andrea Vittadini〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The adsorption of formic acid at smectite edges is investigated by DFT calculations using a model system based on pyrophyllite. Two cases are considered: (I) only the Si atoms are saturated with water molecules and the edges are exposed at the vacuum; (II) all the exposed Al cations are also saturated, and the edges are in equilibrium with an aqueous environment at 298 K. In the former case, adsorption is strong, and involves the formation of monodentate e bidentate species. Most of complexes have a negative formation energy also in wet conditions, which indicates the occurrence of stable aqueous interfaces.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306682-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Xinghui Wu, Zhen Yang, Yuanyuan Duan〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The evaporation of R32/R1234yf nanodroplets on smooth substrates was investigated by molecular dynamics simulations. A new method was proposed to locate the interface between vapor and liquid molecules. Results show that during evaporation, the dynamic contact angle of R32 reduces continuously, and that of the R32/R1234yf mixture decreases to a certain extent and then remains relatively constant. As the mole fraction of R1234yf increases, the evaporation rate tends to be slower and the number of evaporated molecules decreases, leading to R1234yf-hindered evaporation. R1234yf significantly influences evaporation due to its preferential adsorption on the surface compared with R32.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306530-ga1.jpg" width="371" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 733〈/p〉 〈p〉Author(s): Robert Meyer, Christian Mücksch, Juliusz A. Wolny, Volker Schünemann, Herbert M. Urbassek〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Multinuclear chain-like triazole Fe (II) complexes feature the spin-crossover effect, in which the Fe centers change from a low-spin (LS) ground state to a high-spin (HS) state. We determine force constants for bond stretching and bending of the HS and LS Fe atoms for use in atomistic molecular dynamics simulations by fitting to DFT data. We find that these force constants are independent of the chain length beyond the pentanuclear molecule. This allows us to model large molecules using molecular dynamics simulation. As test case we provide examples of the molecular dynamics induced by sudden spin switching a nonanuclear molecule.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306475-ga1.jpg" width="253" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Yadgar I. Abdulkarim, Lianwen Deng, Muharrem Karaaslan, Emin Unal〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉In this paper, the metamaterial absorber based chemical sensor has been designed and measured experimentally. The proposed structure composed of gammadion copper resonator on the top of the FR4 substrate. There is an air gap between the copper plate and backside resonators to place the chemicals. Finite Integration Technique based high-frequency electromagnetic CST microwave studio has been used to simulate and observe the absorption changes of the chemicals depending on the electrical characteristics. The study has been carried out at the X-band frequency range (8–12 GHz). In the first stage, the relative dielectric constants of chemical liquids (acetonitrile, acetone, methanol, ethyl alcohol and benzene) have been measured by using vector network analyzer 85070E probe kit in the related frequency range, the absorption value of the sensor structure is observed for each chemical placed in the air gap region. It is obtained that there is a significant absorption difference between each chemical. Mechanisms of absorption have been presented through the surface current and electric field on gammadion resonator. Furthermore, the effect of the variation dimensions of the resonator on absorption value has also been investigated. The measured values are in good agreement with the simulation ones. In this perspective, the proposed structure is a good candidate for a future electrochemical sensor with instantaneous response.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306360-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Lei Zhang, Xiaoxue Zhang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The molecular form of cesium-based halide perovskite materials, Cs〈sub〉4〈/sub〉PbX〈sub〉6〈/sub〉, has received attention in recent years since it offers interesting optoelectronic properties that are not observed in other dimensions of the halide perovskite materials. In this manuscript, we employ first principles calculations to investigate the aggregates of the Cs〈sub〉4〈/sub〉PbX〈sub〉6〈/sub〉 to explore the nature of the molecular halide perovskite structures, since the aggregates are common during the synthesis of the halide perovskite materials and dictate their optoelectronic properties. We identify two types of dimeric aggregate structures of Cs〈sub〉4〈/sub〉PbX〈sub〉6〈/sub〉, which originates from the formation of halogen bonds between two single units and the sharing of cation atoms, respectively. We find that the aggregates could be responsible for the variations in the UV–vis absorption spectra, and their electronic properties are strongly dependent on the halogen substitution. This study helps the fundamental understanding of the aggregation of molecular halide perovskite materials toward optoelectronic applications.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306347-ga1.jpg" width="394" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: October 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 732〈/p〉 〈p〉Author(s): Haoqing Xu, Wenqiang Huang, Yiqing Chen, Zhen Liu, Xiaoping Shen, Jiajun Zhang, Xufei Zhu〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉TiO〈sub〉2〈/sub〉 nanowire arrays prepared on Ti alloy substrate as electrode materials for supercapacitors have rarely been reported. Here, we prepared TiO〈sub〉2〈/sub〉 nanowire arrays on Ti-4Al-0.005B (TA5) alloy substrate by in-situ hydrothermal treatment of TA5 alloy and the subsequent ion-exchange process, as well as the final annealing. The formation process of nanowires on TA5 alloy during hydrothermal process was studied for the first time. The synthesized TiO〈sub〉2〈/sub〉 nanowire arrays exhibited an excellent specific capacitance of 60.2 mF cm〈sup〉−2〈/sup〉 and a capacitance retention of 97% after 3000 cycles, making it potentially attractive materials for supercapacitor applications.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419306372-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): Steve Scheiner〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Four different Lewis acids that might participate in a tetrel bond with a nucleophile (SEt〈sub〉2〈/sub〉Me〈sup〉+〈/sup〉, NMe〈sub〉4〈/sub〉〈sup〉+〈/sup〉, SMe〈sub〉2〈/sub〉, NMe〈sub〉3〈/sub〉) are examined. The NMR chemical shifts of the methyl C and H atoms are calculated as the CH bond lengths are systematically stretched and contracted, in the absence of a base. The C shielding diminishes by roughly 2 ppm for a stretch of 0.01 Å, while that of H drops by only 0.3 ppm. The deshieldings caused purely by the bond length changes are far too small to account for the amounts that are computed when the nucleophile is actually present.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S000926141830900X-ga1.jpg" width="319" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 715〈/p〉 〈p〉Author(s): Ibon Alkorta, José Elguero, Janet E. Del Bene〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Ab initio MP2/aug′-cc-pVTZ calculations have been performed to examine the oxidation of P(III) to P(V) in reactions involving FCl and Cl〈sub〉2〈/sub〉 as the oxidizing agents of PH〈sub〉2〈/sub〉X molecules, for X = F, Cl, H, NC, and CN. Stable P(III) binary complexes and P(V) molecules, and the transition states which connect these minima exist on all (PH〈sub〉2〈/sub〉X + ClF) and (PH〈sub〉2〈/sub〉X + Cl〈sub〉2〈/sub〉) potential surfaces. Profiles of binding energies, 〈sup〉31〈/sup〉P chemical shieldings, and EOM-CCSD spin-spin coupling constants J(P-Cl) on these surfaces exhibit similar patterns, with minimum values for transition structures.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉Binding energy profiles on (H〈sub〉2〈/sub〉XP + ClF) potential surfaces.〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418308984-ga1.jpg" width="277" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): V.N. Varakin〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The photochemistry in adsorbed molecules is drastically different from that of gaseous ones. Seven channels of KrF laser-induced dissociation of chlorobenzene condensed on silica have been found using mass spectrometry. They include the multiple photon detachment of H and Cl atoms and the opening of the aromatic ring. A general approach is proposed for adlayer photolysis based on the excitation of molecules into repulsive electronic states when bonds are stretched. It consists of the multiphoton transition of molecules into high vibrational levels in the vibronic continuum, bond elongation, and stimulated photoemission. Secondary processes in desorbed fragments were also studied.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309059-ga1.jpg" width="389" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): Guolin Xiong, Simin Zhu, Chunhong Yang, Weihua Zhu〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉We performed ab initio molecular dynamics simulations to study interaction mechanisms of binary mixture systems of explosion products (H〈sub〉2〈/sub〉O, CO〈sub〉2〈/sub〉, and N〈sub〉2〈/sub〉) under high temperatures and pressures. It is found that there is no reactions in the CO〈sub〉2〈/sub〉〈img src="https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd"〉N〈sub〉2〈/sub〉 system at extreme conditions. Only at 4000 K and 50 GPa, the mixture of H〈sub〉2〈/sub〉O and N〈sub〉2〈/sub〉 began to decompose. The H〈sub〉2〈/sub〉O and CO〈sub〉2〈/sub〉 mixture can readily react and ultimately form different reaction products even at a relatively low temperature and pressure in contrast with the above two mixtures. The temperature plays a negative effect on the interaction in the H〈sub〉2〈/sub〉O〈img src="https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd"〉CO〈sub〉2〈/sub〉 system.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S000926141830914X-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): Cynthia B. Rivela, Carmen M. Tovar, Mariano A. Teruel, Ian Barnes, Peter Wiesen, María B. Blanco〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉 〈p〉A study of the temperature dependence of the gas-phase reactions of OH radicals and Cl atoms with a series of hydrofluroolefins: 2-fluoropropene (CH〈sub〉3〈/sub〉CF〈img src="https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/dbnd"〉CH〈sub〉2〈/sub〉), hexafluoroisobutylene ((CF〈sub〉3〈/sub〉)〈sub〉2〈/sub〉C〈img src="https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/dbnd"〉CH〈sub〉2〈/sub〉) and (〈em〉E/Z〈/em〉)-1,2,3,3,3-pentafluoropropene ((〈em〉E/Z〈/em〉)-CF〈sub〉3〈/sub〉CF〈img src="https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/dbnd"〉CHF) has been performed. The relative-rate technique was used to determine rate coefficients over the temperature range 287–313 K.〈/p〉 〈p〉This work constitutes the first temperature dependence study of OH radicals and Cl atoms with 2-fluoropropene and (〈em〉E/Z〈/em〉)-1,2,3,3,3-pentafluoropropene and for the reaction of Cl with hexafluoroisobutylene. Atmospheric implications are discussed with particular reference to the rate coefficients obtained as a function of the temperature.〈/p〉 〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309102-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): Tian Hao〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The conductivity equation developed on the basis of Eyring’s rate process theory and free volume concept has been extended in this article to explore high temperature superconductivity. It is found that the high temperature superconductivity can only happen when the electrons have a fractional coordination number, in contrast to the low temperature superconductivity where electrons must form pair structures in most cases. The superconductivity transition temperatures will move to higher temperature regions if the electrons continue to have lower and lower fractional coordination numbers. For room temperature superconductors, electrons must have a very low fractional coordination number like 1/64, which is consistent with the physical picture of highly localized vortex core bound state theory. All materials can be potentially superconductors if the temperature is low enough, no matter that the conductivity initially increases or decreases with the decrease of temperature. Our findings may shed light on how high temperature superconductivity works and provide clues on how to design high temperature superconductors.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉Fig. 4. Schematic illustration of high temperature superconductor electronic structures, (a) at low temperatures; (b) at high temperatures. Note that the electron nematic structures are formed in both low and high temperature regions but should have a different internal electron packing structure.〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309047-ga1.jpg" width="141" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): Titus A. Beu, Andrada E. Ailenei, Alexandra Farcaș〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉As a widely used non-viral gene delivery vector, polyethyleneimine (PEI) was investigated at all-atom (AA) and coarse-grained (CG) levels. We used our recently published AA (CHARMM) force-field for PEI in extensive molecular dynamics (MD) simulations, from which we extracted probability distributions for the distances, angles, and dihedrals formed by the residues. These were further employed to parametrize a CG (MARTINI) force field, which was fine-tuned by fitting the simulated CG structural and dynamical properties to their AA counterparts. The developed AA and CG force fields are suitable for realistic large-scale simulations of PEI-DNA condensation.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309011-ga1.jpg" width="403" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): Shutian Chen, Zhengcao Li, Zhengjun Zhang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The amorphous Sn〈sub〉1−x〈/sub〉Fe〈sub〉x〈/sub〉O〈sub〉2〈/sub〉 films deposited at room temperature by magnetron sputtering were annealed in air and Ar respectively, and the saturation magnetization of Sn〈sub〉1−x〈/sub〉Fe〈sub〉x〈/sub〉O〈sub〉2〈/sub〉 films annealed in Ar is much higher than the samples annealed in air. Crystallized Sn〈sub〉1−x〈/sub〉Fe〈sub〉x〈/sub〉O〈sub〉2〈/sub〉 films were obtained at the deposition temperature above 570 °C, which exhibited remarkable room-temperature ferromagnetism and magnetic anisotropy. The Sn〈sub〉1−x〈/sub〉Fe〈sub〉x〈/sub〉O〈sub〉2〈/sub〉 films have largest saturation magnetic moment of 0.255 〈em〉μ〈/em〉〈sub〉B〈/sub〉/Fe at x = 0.033. In addition, Sn〈sub〉1−x〈/sub〉Fe〈sub〉x〈/sub〉O〈sub〉2〈/sub〉 nanostructure arrays were produced by glancing angle sputter deposition. The Sn〈sub〉1−x〈/sub〉Fe〈sub〉x〈/sub〉O〈sub〉2〈/sub〉 nanostructure arrays possess larger atomic magnetic moment, which is 0.561〈em〉μ〈/em〉〈sub〉B〈/sub〉/Fe (x = 0.059), compared with the flat films.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418308996-ga1.jpg" width="489" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): Arash Boochani, Elmira Sartipi, Shahram Solaymani〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Half-metallic, optical and band offsets properties of CrSb/KCl [0 0 1] interface have been calculated within the density functional theory (DFT) framework using FP-LAPW+lo method. We found that the CrSb/KCl [0 0 1] heterojunction retain perfect half-metallic character with 0.95 eV and 1.5 eV spin flip gap at spin down, using GGA and mbj approximations, respectively. The 0.03 meV electrostatic potential gap between CrSb film and KCl substrate demonstrate that the CrSb film is the good spin electron source for injection to the KCl film. The optical coefficients such as real and imaginary parts of dielectric function, reflection, refraction, extinction and energy loss function indices have been shown the good optical response in the visible area. The band offset parameters of CrSb/KCl [0 0 1] interface are of the type-I model with great amount of Ф〈sub〉B〈/sub〉 and χ potentials.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418308972-ga1.jpg" width="393" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): Wei Li, Sheng Qin, Qiyan Zhang, Zhikai Guo, Xiaoling Zhang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Rate constants at 253–328 K for reactions of OH radicals with (CF〈sub〉3〈/sub〉)〈sub〉2〈/sub〉CHOCH〈sub〉3〈/sub〉 (k6), (CF〈sub〉3〈/sub〉)〈sub〉2〈/sub〉CHOCH〈sub〉2〈/sub〉CH〈sub〉3〈/sub〉 (k7), and (CF〈sub〉3〈/sub〉)〈sub〉2〈/sub〉CHOCH〈sub〉2〈/sub〉CH〈sub〉2〈/sub〉CH〈sub〉3〈/sub〉 (k8) were studied using a relative rate method. Data on 〈em〉k〈/em〉〈sub〉6〈/sub〉, 〈em〉k〈/em〉〈sub〉7〈/sub〉, and 〈em〉k〈/em〉〈sub〉8〈/sub〉 (2.13 × 10〈sup〉−13〈/sup〉, 1.07 × 10〈sup〉−12〈/sup〉, and 1.92 × 10〈sup〉−12〈/sup〉 cm〈sup〉3〈/sup〉 molecule〈sup〉−1〈/sup〉 s〈sup〉−1〈/sup〉, respectively) were obtained at 298 K. The corresponding radiative efficiencies (0.103, 0.034, and 0.021 W m〈sup〉−2〈/sup〉 ppb〈sup〉−1〈/sup〉) were calculated from infrared absorption spectra measured at room temperature. Global warming potential (GWP〈sub〉100〈/sub〉) was estimated to be 5, 〈1, and 〈1, respectively, and the photochemical ozone creation potential in all cases was 〈10.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418308431-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): Krishna Prasad Aryal, Hae Kyung Jeong〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉p-Sulfonatocalix[4]arene-carbon nanotube (SC4-CNT), p-Sulfonatocalix[4]arene-thermally reduced graphite oxide (SC4-TRGO), p-Sulfonatocalix[4]arene-carbon nanotubes-thermally reduced graphite oxide (SC4-CNT-TRGO) are successfully synthesized by a simple chemical wet method. The obtained samples are characterized by using scanning electron microscopy, Fourier transform infrared spectroscopy, chronocoulometry, electron dispersive X-ray spectroscopy, cyclic voltammetry, and electrochemical impedance spectroscopy. The results confirmed that SC4 molecules are effectively loaded on the surface of CNT-TRGO composite compared to CNT and TRGO. The SC4-CNT-TRGO composite exhibits the highest supramolecular recognition of tyrosine and consequently excellent electrochemical response to the probe molecule compared to the other samples.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309023-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 715〈/p〉 〈p〉Author(s): Hongning Zheng, Han Liu, Jinyuan Hu, Fei Xu〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉As one of non-covalent forces to stabilize protein, cation-π interactions in collagen have been received much attention. Three chains of collagen form its characteristic secondary structure, triple helices. Based on a collagen heterotrimer, 〈em〉abc,〈/em〉 a library containing 15 mutant peptides was built to characterize the stabilizing effects of 24 pairwise cation-π interactions. The six stabilizing pairs, axial FK, YK, WK, RF, and RW, and lateral RF, have been identified, among which only axial RF frequently occurs in natural collagen sequences. This suggests that cation-π interactions might not be optimized in natural collagen.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309035-ga1.jpg" width="307" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 27 March 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): Fan Wu, Feng Zhou, Zhenyu Zhu, Su Zhan, Qiuchen He〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉In this study, the Ag〈sub〉3〈/sub〉PO〈sub〉4〈/sub〉/GO were prepared by ultrasound reaction. The Ag〈sub〉3〈/sub〉PO〈sub〉4〈/sub〉 exhibited an absorption edge at 527 nm and the band gap energies are 2.45 eV. The samples were applied to decompose tetracycline under visible light irradiation. The degradation rates of tetracycline by Ag〈sub〉3〈/sub〉PO〈sub〉4〈/sub〉/5wt%GO is 69.8% after 5 min irradiation, which is higher than others. After 5 cyclic degradation experiments, the degradation rate decreased form 77.7% to 74.9% after 30 min irradiation. It shows the stability of Ag〈sub〉3〈/sub〉PO〈sub〉4〈/sub〉/5wt%GO. Through the capture experiment, we know that 〈em〉h〈/em〉〈sup〉+〈/sup〉 and ·O〈sub〉2〈/sub〉〈sup〉-〈/sup〉 determines the high activity of Ag〈sub〉3〈/sub〉PO〈sub〉4〈/sub〉/5wt%GO in tetracycline degradation.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419302532-ga1.jpg" width="413" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 27 March 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): Sean A.C. McDowell〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉An MP2/6-311++G(3df,3pd) computational study of the model complexes XH…WZ (X = F, Cl, Br, FAr, FKr, NC, FCC; WZ = CO, FH, N〈sub〉2〈/sub〉), which involve both red- and blue-shifting hydrogen bonds, was undertaken. The response of the hydrogen bond acceptors WZ, as gauged from their bond length change and the frequency shifts of their stretching modes, was investigated. The W-Z bond length change (extension or compression) depends on the sign of the WZ dipole moment derivative with respect to bond extension. The hydrogen bond strength and the WZ bond length change/frequency shift were found to be strongly correlated.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419302489-ga1.jpg" width="258" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 29 March 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): Yoshinori Ato, Akihide Hayashi, Hiroaki Koga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Au nanoclusters, stabilized by PVP, catalyze the aerobic oxidation of 〈em〉p〈/em〉-HBA. In this study, its principal reaction route was analyzed using Au〈sub〉38〈/sub〉. First, the arrangements of substrates, including ligands, were estimated. Next, these ligands were replaced with negative point charge of -1, and each system was re-optimized. The results obtained from these models exhibited the same tendency for the two reaction pathways. By estimating the electron density transfers between the substrates and oxidants, it was suggested that the electron affinity of the active oxygen species and Au NC is a good index for determining the main reaction pathways.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419302556-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 28 March 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D. Esrafili〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The potential application of porphyrin‐like porous C〈sub〉24〈/sub〉N〈sub〉24〈/sub〉 fullerene decorated with a single Si atom (Si@C〈sub〉24〈/sub〉N〈sub〉24〈/sub〉) as a highly active catalyst for the reduction of NO in the presence of CO is investigated through the dispersion-corrected DFT calculations. The results reveal that NO can be simply reduced into N〈sub〉2〈/sub〉O through the dimer mechanism. This reaction also produces O〈sub〉ads〈/sub〉 species which is attached to the Si atom. Thereafter, the O〈sub〉ads〈/sub〉 is eliminated by an incoming CO by overcoming small activation energy of 6.68 kcal/mol. These results demonstrate that the novel Si@C〈sub〉24〈/sub〉N〈sub〉24〈/sub〉 can be regarded as a pioneering metal-free catalyst for NO reduction.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419302519-ga1.jpg" width="306" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 29 March 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): William C. McKee, Saurin H. Rawal, Ye Xu〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Kick is a simple computational method that enables stochastic searches for stable structures of systems of up to ∼15 atoms. We propose two new filters to be applied with Kick to enforce minimum bond lengths between all pair of atoms and connectivity of all atoms in candidate structures. As this Restricted Kick method rejects a rapidly increasing number of structures with increasing system size, we furthermore devised the restricted Random Assembly Stochastic Search method, which randomly assembles structures that automatically satisfy these filters. Significant improvements in convergence rate over the original Kick method are obtained for several well-established examples.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419302544-ga1.jpg" width="485" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: Available online 27 March 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters〈/p〉 〈p〉Author(s): Benedito J.C. Cabral〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The electron binding energies and Kohn-Sham electronic density of states of liquid HCN were calculated by combining Born-Oppenheimer molecular dynamics with electron propagator theory and density functional theory. A modified long-range corrected Perdew-Burke-Ernzerhof exchange-correlation functional (LC-wPBE), where the parameter w was tuned for reproducing the electron binding energies of the HCN monomer and small aggregates was applied in the liquid state calculations. The average HOMO energy of HCN is red-shifted by 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si114.gif" overflow="scroll"〉〈mrow〉〈mo〉∼〈/mo〉〈mn〉0.8〈/mn〉〈/mrow〉〈/math〉 eV relative to its gas-phase value. The vertical electron affinity of liquid HCN is estimated as 〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si113.gif" overflow="scroll"〉〈mrow〉〈mn〉1.08〈/mn〉〈mo〉±〈/mo〉〈mn〉0.38〈/mn〉〈/mrow〉〈/math〉 eV.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419302477-ga1.jpg" width="485" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: June 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 724〈/p〉 〈p〉Author(s): Yafeng Deng, Zhanhong Ma, Fengzhang Ren, Guangxin Wang, Alex A. Volinsky〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉One-dimensional TiO〈sub〉2〈/sub〉 nanorod array films (1D TNA films) were prepared by the two-step process. The results show that the density of 1D TNA films is significantly improved with the presence of TiO〈sub〉2〈/sub〉 compact layer (TCL) and the hydrothermal reaction time of 15 h. The TiO〈sub〉2〈/sub〉 crystallinity is improved. The utilization efficiency of the visible light is increased with the lower concentration of crystal defects. The charge recombination center caused by the defects decreased, while the electrons and holes were effectively separated, thus the charge recombination rate was lowered, and better charge transport performance caused the transient photocurrent to increase significantly.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419302490-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: June 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 724〈/p〉 〈p〉Author(s): Xiao-Wen Sun, Peng Zhao〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Based on density functional theory combined with nonequilibrium Green’s function technique, we investigate the spin-polarized transport properties of the cyclooligomeric Mn-phthalocyanine dimer and Fe-phthalocyanine dimer with carbon nanotube electrodes. The results show that the spin-polarized transport properties can be effectively tuned by changing the central transition metal atoms, and the Mn-phthalocyanine dimer system can exhibit large dual spin-rectifying and high-efficiency dual spin-filtering effects simultaneously under the [1, −1] magnetic configuration. The underlying mechanism is analyzed by spin-resolved transmission spectra, molecular projected self-consistent Hamiltonian orbitals and their spatial distribution.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261419302507-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): 〈/p〉

Description: 〈p〉Publication date: January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 715〈/p〉 〈p〉Author(s): Kaixiong Gao, Yongfu Wang, Xiaoli Wei, Li Qiang, Bin Zhang, Junyan Zhang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The introduction of curved graphite fragments into hydrogenated amorphous carbon films has been studied, and their contents are always estimated by TEM and Raman. Here, we detailedly discussed the advantage and disadvantage of TEM and Raman fit method. Combined with FTIR results, we claified the chemical structures of the structural films and the bonded sites of doped H. The curved graphite structures included hexahydric carbon rings, and amorphous carbon (a-C) structures had rich olefinic groups and H. Finally, the differences among TEM, Raman, FTIR and H analysis in terms of the contents of curved graphite fragments were discussed.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309485-ga1.jpg" width="212" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 715〈/p〉 〈p〉Author(s): Weiyan Sun, Jie Bai, Chunping Li, Jinrong Liu〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Ag/carbon nanofibers and carbon nanofibers were prepared through electrospinning and high temperature carbonization. The catalyst was investigated through oxidation of styrene. The highest conversion of styrene respectively got to 98% and 70% when calcination temperature got to 1200 °C. CNFs (carbon nanofibers) have not only excellent catalytic performance but also relatively large accessible ion surface area to accommodate greater capacity and high graphitization degree to accelerate ion diffusion. CNFs exhibited excellent electrochemical performance for use as supercapacitors with high specific capacity of 271.1 F g〈sup〉−1〈/sup〉 at current density of 0.5 A g〈sup〉−1〈/sup〉, good rate capability and superior cycling stability over 3050 cycles.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309862-ga1.jpg" width="280" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 715〈/p〉 〈p〉Author(s): Vera V. Belyaeva, Yuliya I. Bolgova, Olga M. Trofimova, Aleksander I. Albanov〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉DFT and MP2 computations have been performed on the fluorosilanes bearing 8-mercaptoquinoline moiety C〈sub〉9〈/sub〉H〈sub〉6〈/sub〉NSCH〈sub〉2〈/sub〉SiF〈sub〉n〈/sub〉Me〈sub〉3−n〈/sub〉 (n = 1–3). The IR spectroscopy data show the existence of intramolecular N → Si interaction in C〈sub〉9〈/sub〉H〈sub〉6〈/sub〉NSCH〈sub〉2〈/sub〉SiF〈sub〉3〈/sub〉. Intramolecular N → Si interaction stimulates the formation of intramolecular F⋯H hydrogen bond. Bader's Quantum Theory of Atoms-in-Molecules (QTAIM) is used to investigate physical nature of these bonds. The influence of the replacement of equatorial fluorine atoms by a methyl group in the SiF〈sub〉3〈/sub〉 fragment (retaining the N → Si –F〈sub〉ax〈/sub〉 fragment) on intramolecular interactions was studied.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309813-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: February 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 716〈/p〉 〈p〉Author(s): Mehdi D. Esrafili, Bahram Nejadebrahimi〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Using the DFT calculations, we explore the possibility of using a porous Si-decorated carbon nitride fullerene (Si@C〈sub〉24〈/sub〉N〈sub〉24〈/sub〉) as a potential catalyst for reduction of N〈sub〉2〈/sub〉O. Our results indicate that Si atom is stably anchored in the N〈sub〉4〈/sub〉 cavity of C〈sub〉24〈/sub〉N〈sub〉24〈/sub〉 with a large adsorption energy of −6.85 eV. A N〈sub〉2〈/sub〉O molecule can be easily dissociated into N〈sub〉2〈/sub〉 and O〈sub〉ads〈/sub〉 species over the Si atom of Si@C〈sub〉24〈/sub〉N〈sub〉24〈/sub〉. The activation energy for the removing of O〈sub〉ads〈/sub〉 by CO molecule is only 0.37 eV. Moreover, the reduction of N〈sub〉2〈/sub〉O by CO can be selectively performed in the presence of H〈sub〉2〈/sub〉O and O〈sub〉2〈/sub〉 molecules.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309941-ga1.jpg" width="245" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: February 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 716〈/p〉 〈p〉Author(s): Yuuki Onitsuka, Yuki Kadowaki, Atsuya Tamakubo, Katsuyoshi Yamasaki, Hiroshi Kohguchi〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The photodissociation dynamics of trimethylamine, N(CH〈sub〉3〈/sub〉)〈sub〉3〈/sub〉, was studied using ion-imaging. The photolysis wavelength was scanned over the 200–236 nm region, where the 〈em〉S〈/em〉〈sub〉1〈/sub〉(3〈em〉s〈/em〉) and 〈em〉S〈/em〉〈sub〉2〈/sub〉(3〈em〉p〈/em〉) states were excited with varying relative populations. The dissociation threshold of C〈img src="https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd"〉N bond fission was found at 42,500 cm〈sup〉−1〈/sup〉, which is located between the 〈em〉S〈/em〉〈sub〉1〈/sub〉(3〈em〉s〈/em〉) and 〈em〉S〈/em〉〈sub〉2〈/sub〉(3〈em〉p〈/em〉) origins. The final-state distributions were qualitatively insensitive to the photoinitiated states, indicating a dissociation mechanism following ultrafast electronic dynamics. The CH〈sub〉3〈/sub〉 photofragments showed dual ring-like scattering distributions, which were ascribed to branching to the CH〈sub〉3〈/sub〉 + N(CH〈sub〉3〈/sub〉)〈sub〉2〈/sub〉 (〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"〉〈mrow〉〈msup〉〈mover accent="true"〉〈mi〉A〈/mi〉〈mo stretchy="false"〉∼〈/mo〉〈/mover〉〈mn〉2〈/mn〉〈/msup〉〈msub〉〈mi〉A〈/mi〉〈mn〉1〈/mn〉〈/msub〉〈/mrow〉〈/math〉) and CH〈sub〉3〈/sub〉 + N(CH〈sub〉3〈/sub〉)〈sub〉2〈/sub〉 (〈math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.gif" overflow="scroll"〉〈mrow〉〈msup〉〈mover accent="true"〉〈mi〉X〈/mi〉〈mo stretchy="false"〉∼〈/mo〉〈/mover〉〈mn〉2〈/mn〉〈/msup〉〈msub〉〈mi〉B〈/mi〉〈mn〉1〈/mn〉〈/msub〉〈/mrow〉〈/math〉) pathways.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309953-ga1.jpg" width="281" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 715〈/p〉 〈p〉Author(s): G. Leniec, S.M. Kaczmarek, L. Macalik, P. Ropuszyńska-Robak, J. Hanuza〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉Potassium- and sodium-yttrium double tungstate nanopowders co-doped with Yb〈sup〉3+〈/sup〉, Ho〈sup〉3+〈/sup〉 ions were investigated for their magnetic properties for the first time. We performed the analysis of the compounds using two methods: Electron Paramagnetic Resonance (EPR) and static Magnetic Susceptibility (MS). We have described the symmetry of doped ions environment and corresponding magnetic, optical and structural properties of the above compounds obtained by hydrothermal and Pechini methods. It was performed for the compounds underwent to different calcination temperatures in the range from 600 °C to 800 °C. For potassium and sodium double tungstates the local symmetry of ytterbium ions is found to be 〈em〉C〈sub〉2〈/sub〉〈/em〉 and does not change with the calcination temperature rise. Based on the finite-size effect we determined the relative size of the nanoparticles agglomeration, observing changes in the values of Curie-Weiss temperature and the intensity of the EPR signal for various calcination temperatures. The magnetic and structural properties of nanoparticles were compared to corresponding ones registered for single crystals and crystalline powders obtained using other methods.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉 〈p〉A structure of potassium (left) and sodium (right) yttrium double tungstate. Single crystals belong to the monoclinic system, with space group 〈em〉C〈sub〉2〈/sub〉/c〈/em〉 and the non-centrosymmetric tetragonal space group 〈em〉I4〈sub〉1〈/sub〉/a〈/em〉, respectively.〈/p〉 〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S000926141830993X-ga1.jpg" width="500" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉 〈/div〉 〈/div〉

Description: 〈p〉Publication date: February 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 716〈/p〉 〈p〉Author(s): Tomohiro Sago〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The fluorescence spectra of pyrene and Prodan in hexane-methylethylketone solutions, which are models of polyethylene degradation, were investigated to develop a method for understanding the degradation of polymer materials. The fluorescence properties of pyrene and Prodan were highly sensitive to the polarity of the solutions. The fluorescence intensity ratios, I〈sub〉384〈/sub〉/I〈sub〉373〈/sub〉 for pyrene and I〈sub〉380〈/sub〉/I〈sub〉420〈/sub〉 for Prodan, were useful indexes for investigating the local chemical environment. These fluorescence indexes may be more than 10 times sensitive to the conventional carbonyl index by infrared absorption. This fluorescence probe method will find further application in the evaluation of polymer degradation.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309989-ga1.jpg" width="443" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 715〈/p〉 〈p〉Author(s): Claudia Sandoval-Yañez, Jorge I. Martínez-Araya〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉A set of twelve density functionals encompassing Jacob’s ladder rungs (GGA, MGGA, HGGA, HMGGA and DHGGA) were analyzed to estimate the myricetin’s global reactivity by Koopmans’ theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the N12-SX density functional overcomes the results quality coming from other very common density functionals. Hereafter, these results confidently allow the use of the N12-SX to conduct calculations.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418309886-ga1.jpg" width="296" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉

Description: 〈p〉Publication date: 16 January 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 714〈/p〉 〈p〉Author(s): 〈/p〉

Description: 〈p〉Publication date: 16 February 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Chemical Physics Letters, Volume 717〈/p〉 〈p〉Author(s): Miaomiao Zhou, Lian Wang, Song Zhang, Bing Zhang〈/p〉 〈div xml:lang="en"〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉The ultrafast charge transfer (CT) and the following intersystem crossing (ISC) processes of 9-anthraldehyde were investigated in ethanol and hexane using femtosecond transient absorption spectroscopy combined with quantum chemical calculations. The CT was observed within 0.11 ps in ethanol and 0.23 ps in hexane. Due to the stronger polarity in ethanol, the CT is faster than in hexane. The following ISC is determined to be 22.3 ps and 21.4 ps in two solvents, respectively. However, the timescales of ISC are similar in both solvents since the excited energies of the S〈sub〉1〈/sub〉 and triplet states are close.〈/p〉〈/div〉 〈/div〉 〈div xml:lang="en"〉 〈h5〉Graphical abstract〈/h5〉 〈div〉〈p〉〈figure〉〈img src="https://ars.els-cdn.com/content/image/1-s2.0-S0009261418310364-ga1.jpg" width="293" alt="Graphical abstract for this article" title=""〉〈/figure〉〈/p〉〈/div〉 〈/div〉