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  • 1
    Electronic Resource
    Electronic Resource
    Photodissociation dynamics of CBrClF2 at 157.6 nm. I. Experimental study using photofragment translational spectroscopy (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 1617-1623 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Photofragment translational spectroscopy of CBrClF2 at 157.6 nm was carried out using a crossed laser-molecular beams technique. Detected species are Br, Cl, and CF2. From the analyses of time-of-flight (TOF) spectra for these three species, the molecules were found to dissociate competitively through CBrF2+Cl, CClF2+Br, and CF2+Br+Cl channels with the branching ratio of 1.0:1.6−0.22+0.13:0.87−0.18+0.13. All of the CClF2 and CBrF2 radicals were found to dissociate spontaneously to produce Cl or Br+CF2, respectively. The angular distributions of these secondary products were found to be anisotropic. These fast secondary reactions are discussed on the basis of the calculated dissociation rates and rotational frequencies. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1333007
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  • 2
    Electronic Resource
    Electronic Resource
    Photodissociation dynamics of CBrClF2 at 157.6 nm. II. A theoretical study using wave packet propagation (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 1624-1630 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Photodissociation dynamics from the repulsive nσC−X* (X=Cl,Br) states of CBrClF2 has been studied by propagating wave packets on the two diabatic potential energy surfaces obtained by an approximate diabatization of ab initio complete active space self-consistent field (CASSCF) potential energy surfaces. The diabatization was carried out so as to eliminate the transition-dipole moment between the two excited states. The results have confirmed the occurrence of simultaneous triple dissociation CBrClF2→Br+Cl+CF2 observed in the 157.6 nm photolysis of CBrClF2. The triple dissociation has been found to occur on both the upper and lower adiabatic surfaces with oscillation in the population in between. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1333016
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  • 3
    Electronic Resource
    Electronic Resource
    Fabrication of silicon thin films with defects below detection limit of electron spin resonance for solar cells by high-speed zone-melting crystallization of amorphous silicon (2001)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 79 (2001), S. 3809-3811 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Silicon (Si) thin films with very-low defect density for solar cells were fabricated by using high-speed (0.7–4.5 mm/s) zone-melting crystallization (ZMC) of amorphous-silicon (a-Si) thin films, resulting in films that had defects below the detection limit of electron spin resonance (ESR). In this letter, poly-crystalline silicon (poly-Si) films for zone-melting recrystallization (ZMR) and a-Si films for ZMC were each sandwiched between two SiO2 films. The Si films were 0.3–2.0 μm thick, the top SiO2 films were 0.35–1.5 μm thick, and the bottom SiO2 films were 0.18–1.2 μm thick. The a-Si ZMC films had higher crystal quality than did the poly-Si ZMR films. Over 90% of the grains in the a-Si ZMC films had preferred (100) orientation when the films were formed at scan speeds 0.7–4.5 mm/s. Transmission electron microscopy (TEM) revealed that neither distinct grain boundaries nor defects were visible in the a-Si ZMC films within the 9-μm-diam observation field. The a-Si ZMC films fabricated from the a-Si films with the thickness smaller than 1 μm had no voids. Such a low defect density indicates that silicon thin-film solar cells with high efficiency can be fabricated by using such very-low defect density silicon thin films. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1421231
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  • 4
    Electronic Resource
    Electronic Resource
    Nonplanar adsorption and orientational ordering of porphyrin molecules on Au(111) (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 3814-3818 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Saddle-shaped deformation of planar porphyrin molecules is accomplished by rotations of four phenyl-based substituents, which results from optimum adsorption onto Au(111) surface. The nonplanar macrocyclic conformation is clearly visualized by using low-temperature scanning tunneling microscopy and confirmed by molecular orbital calculations. Inside of the supramolecular molecular islands, we find that two different orientations of the nonplanar porphyrins are randomly distributed. An orientational ordering is obtained after short thermal excitations, which should be associated with steric intermolecular interactions between substituents. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1389276
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  • 5
    Electronic Resource
    Electronic Resource
    Structure and energetics of Lin(OH)n−1 (n=2–5) clusters deduced from photoionization efficiency curves (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 152-159 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ionization efficiency curves (IECs) were measured for Lin(OH)n−1 (n=2–5) clusters generated by reactions of laser-ablated lithium metal with water vapor, using photoionization time-of-flight mass spectrometry. The measured IECs are well-reproduced with a simulation involving Franck–Condon factors, enabling to identify the global-minimum structure of the clusters predicted in our theoretical study [Tanaka et al., J. Chem. Phys. 113, 1821 (2000)]. Hyperlithiated structures (HLS), in which an excess electron is delocalized, are identified for the cluster with n=2 and 3, while electron-localized or segregated structure (ELS) are for those with n=3–5. Adiabatic ionization energies were determined as 4.053±0.003 eV for HLS of Li2OH, 3.687±0.003 eV for HLS of Li3(OH)2, 4.133±0.003 eV for ELS of Li3(OH)2, and 3.418±0.009 eV for ELS of Li4(OH)3. The ionization energy of Li5(OH)4 was determined as 3.60±0.11 eV by a linear extrapolation of IEC. For Li3(OH)2, the energetics of two lowest-energy isomers is discussed based on the observed abundance ratio. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1329645
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  • 6
    Electronic Resource
    Electronic Resource
    A reaction-path Hamiltonian described with quasirectilinear vibrational coordinates constructed from a nonlinear combination of curvilinear internal coordinates: Application to examination of the reaction CH4+F→CH3+HF (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 3136-3140 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reaction-path Hamiltonian formulation reported in the preceding paper, where the Hamiltonian is described with quasirectilinear vibrational coordinates related nonlinearly to curvilinear internal coordinates, was applied to the examination of the reaction CH4+F→CH3+HF. For this reaction we made ab initio calculations and determined the harmonic vibrational frequencies along the reaction path by each of (1) a method using the new formulation, (2) the method of Miller et al. [J. Chem. Phys. 72, 99 (1980)], and (3) that of Truhlar et al. [J. Chem. Phys. 102, 3188 (1995)]. We found that the harmonic vibrational frequencies determined by the new method differ significantly from those determined by the other two methods in the region away from the stationary states. This difference is attributed to the limitations of the latter two methods. We concluded that the reaction-path Hamiltonian determined by the new method should be used to obtain an accurate picture of the reaction-path dynamics under the zero-angular-momentum assumption. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1287279
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  • 7
    Electronic Resource
    Electronic Resource
    Ionization energies of hyperlithiated and electronically segregated isomers of Lin(OH)n−1 (n=2–5) clusters (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 1821-1830 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional theory (DFT) calculations at the Becke three parameter hybrid functional with the Lee–Yang–Parr nonlocal correlation functional (B3LYP)/6-311+G(d,p) level are performed to study the stability and structures of lithium-excess lithium hydroxide clusters Lin(OH)n−1 (n=2–5). These small clusters are stable toward the dissociation to liberate one lithium atom and each of the clusters has structural isomers differing in the stability. The result of calculations implies that the most stable isomer of the clusters with n=2 and 3 have a "hyperlithiated" electronic structure, in which the excess electron fully delocalizes over all of the lithium atoms in the cluster, while the most stable isomer of the clusters with n=4 and 5 in which the excess electron localizes on a specific site has a "segregated" electronic structure composed of the metallic and ionic parts. Vertical ionization energies of the isomers of these clusters calculated by ab initio MO theory at the coupled cluster singles and doubles calculation including a perturbational estimate of the triples excitations [CCSD(T)] and second-order perturbation theory Møller–Plesset (MP2)/6-311+G(d,p) levels depend on the structure; e.g., around 5 eV for the planar isomers, approximately 4.2 eV for the "Li-tail" isomers with one terminal lithium atom, and 3.5 eV or less for the other isomers. The structure dependence of ionization energies reflects a feature of the singly occupied molecular orbital (SOMO) which accommodates the excess electron. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481986
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  • 8
    Electronic Resource
    Electronic Resource
    Chirality induction from chiral molecules to adsorbed monolayers (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 9532-9538 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Monolayer structures of a chiral mesogen, (R)- or (S)-[4′-(1-methylheptyloxy)-3′-nitrobiphenyl-4yl] 4-(trans-5-decenyloxy) benzoate, adsorbed on graphite were investigated by molecular dynamics simulations to clarify the mechanism of chirality inductions from chiral mesogens to chiral monolayers. We propose a molecular model that is based on coupling between the up-down symmetry breaking and the molecular tilt direction symmetry breaking of the monolayer. From the proposed model, we further predict alternative reversal of the two dimensional chirality of the monolayer when the chiral carbon is shifted along alkyl chain. This is a two-dimensional analogue of the "odd-even" effect on twist sense reversal in bulk chiral nematic systems. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1369162
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  • 9
    Electronic Resource
    Electronic Resource
    Status of the HIMAC pulsed Penning source : The 8th international conference on ion sources (2000)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 71 (2000), S. 972-974 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: Since 1994 at the National Institute of Radiological Sciences HIMAC, the NIRS Penning ionized-gauge ion source (PIGIS) has so far been used for radiotherapy with carbon beams and for basic research with several ion species. The source can produce beams from H2 to Fe with a charge-to-mass ratio of between 1/7 and 1/2. It is a hot-cathode type with a filament, of which the lifetime is on the order of a week and the cathode on the order of 1 month, under a low-duty pulsed operation (≤0.5%) synchronized to the ring operation. This PIGIS can produce highly charged ions: for example, 1 e mA of Ar7+ or 500 eμ A of Si5+ ions (by sputtering) under the typical arc power of 5 kW in peak. This article describes the present status of the NIRS-PIGIS. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1150362
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  • 10
    Electronic Resource
    Electronic Resource
    Optical beam deflection noncontact atomic force microscope optimized with three-dimensional beam adjustment mechanism (2000)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 71 (2000), S. 128-132 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: We present a design and performance of an optical beam deflection noncontact atomic force microscope (nc–AFM). The optical deflection detection system can be optimized by the three-dimensional beam position adjustment mechanism (the slider which mounts laser diode module, the spherical rotors with mirror and the cylinder which mounts quadrant photodiode) using inertial stepping motors in an ultrahigh vacuum (UHV). The samples and cantilevers are easily exchanged in UHV. The performance of the instrument is demonstrated with the atomically resolved nc-AFM images for various surfaces such as Si(111)7×7, Cu(111), TiO2(110), and thymine/highly oriented pyrolytic graphite. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1150174
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