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  • 1
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of enhanced oxygen ion diffusion in strained yttria-stabilized zirconia (1998)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 73 (1998), S. 1502-1504 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The application of strain to yttria-stabilized zirconia (YSZ), which can be realized by sandwiching a thin YSZ film epitaxially between layers of a material with larger lattice constants, is proposed as a means to enhance oxygen ion mobility. The possible mechanism of such an enhancement was investigated by molecular dynamics using a CeO2–YSZ superlattice. The calculated diffusion coefficient of oxygen ions in the superlattice is some 1.7 times higher than in YSZ alone due to a decreased activation barrier from the strain of the YSZ structure. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.122186
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  • 2
    Electronic Resource
    Electronic Resource
    Study of the Activity of Ga-ZSM-5 in the de-NOx Process by a Combination of Quantum Chemistry, Molecular Dynamics, and Computer Graphics Methods (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 12461-12465 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100033a015
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  • 3
    Electronic Resource
    Electronic Resource
    Density functional theory calculations of the reaction pathway for methane activation on a gallium site in metal exchanged ZSM-5 (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2102-2108 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional theory is used to describe the reaction profile for methane dissociation on Ga-exchanged ZSM-5. Stable structures on the reaction pathway are characterized as weakly adsorbed methane molecule and the C–H dissociation product. The transition state is also explicitly defined and optimized. The nonlocal density functional approximation is invoked to calculate the energy parameters of the reaction. The activation barrier is estimated at about 120 kJ/mol, in excellent agreement with other similar reactions. From vibrational analysis the reaction coordinate is deduced and transformation of a methane molecule on adsorption is discussed. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469685
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  • 4
    Electronic Resource
    Electronic Resource
    On the electronic structure of the palladium monoxide and the methane adsorption: Density functional calculations (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 4098-4104 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electronic structure of the palladium monoxide and its interaction with a methane molecule has been investigated by means of density functional theory. The two triplets, 3Π and 3Σ−, lie very close in energy, with the indication at the 3Π ground state of the oxide. A methane molecule interacts with the open shell PdO and forms two stable adsorption complexes: in collinear on palladium and bridging conformations. The scission of the C–H bond in adsorbed methane requires moderate activation energy of 24.5 kcal/mol and the dissociation product is very stable, however, the singlet–triplet crossing occurs at the transition state. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471222
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation on a layer-by-layer homoepitaxial growth process of SrTiO3(001) (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 8601-8606 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effect of substrate temperature on the homoepitaxial growth process of a SrTiO3(001) surface has been investigated using our crystal growth molecular dynamics simulation code. SrO molecules were continuously deposited one by one on the SrTiO3(001) surface terminated by TiO2 atomic plane at 300 K. Two-dimensional and epitaxial growth of a SrO thin layer was observed on the SrTiO3(001) surface retaining perovskite type structure and (001) oriented configuration. However, some defects were constructed in the grown film at a low temperature of 300 K, which is in significant contrast to that at 713 K. In the latter case, a single flat and smooth SrO layer was formed without any defects, which is in good agreement with the experimental results. The self-diffusion coefficient, activation energy for surface migration, and adsorption energy of the deposited SrO molecules on the SrTiO3(001) surface were discussed. A higher migration ability of the deposited SrO molecules at high temperature was found to lead to complete layer-by-layer homoepitaxial growth. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477525
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  • 6
    Electronic Resource
    Electronic Resource
    Quantum chemical study on the oxidation process of a hydrogen terminated Si surface (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 1495-1504 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The initial oxidation process of a hydrogen terminated Si surface was investigated by molecular orbital calculations using the cluster models representing H–Si(100)-2×1 and H–Si(111)-1×1. Ab initio calculations using small cluster models revealed that as a Si atom is coordinated by more oxygen atoms, it increases the affinity toward another oxygen. Furthermore, the insertion of up to five oxygen atoms into Si–Si bonds of large models were traced by the semiempirical AM1 method, whose reliability was proven by comparison with ab initio results. The structural relaxation was suggested to be as important as the electronic effect on the stability of oxides, and on the H–Si(111)-1×1 surface oxidation was predicted to proceed to the second layer before its completion on the first layer to avoid a large strain which otherwise would be caused. It was also revealed that on the H-Si(100)-2×1 surface, the growth of the oxide island and the nucleation of oxide at a distant site have almost the same probabilities. In contrast, the lateral growth of the oxide island is preferred to the formation of an isolated oxide nuclei on the H-Si(111)-1×1 surface. These differences derive from the different Si–Si bond topology on each surface. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476700
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  • 7
    Electronic Resource
    Electronic Resource
    Layer-by-layer heteroepitaxial growth process of a BaO layer on SrTiO3(001) as investigated by molecular dynamics (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 9148-9154 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Layer-by-layer heteroepitaxial growth processes of a BaO layer on SrTiO3(001) were simulated in order to predict an appropriate buffer layer for a YBa2Cu3O7−x(YBCO)/SrTiO3(001) heterojunction by using our crystal growth molecular dynamics (MD) simulation code. The SrTiO3(001) terminated by a TiO2 atomic plane was employed as the substrate in the present simulations. BaO molecules were continuously deposited on the SrTiO3(001) one by one, and finally a two-dimensional and epitaxial growth of a BaO layer was observed at 700 K. Moreover, the constructed BaO layer was atomically flat and smooth without defects, retaining a NaCl-type structure and (001) oriented configuration. However, the stress of the BaO/SrTiO3(001) heterojunction gradually increased and finally reached to approximately 1.2 GPa during the epitaxial growth process. It is expected that the large stress disturbs the subsequent fabrication of the uniform YBCO/SrTiO3(001) heterojunction. We also simulated the epitaxial growth process of a BaO layer on a [single SrO layer/SrTiO3(001)]. An atomically flat and smooth BaO layer without defects was also obtained at 700 K. Surprisingly, the stress of the BaO/[single SrO layer/SrTiO3(001)] heterojunction was almost 0.0 GPa after epitaxial growth. We have already suggested that [BaO layers/single SrO layer] are suitable buffer layers for the YBCO/SrTiO3(001) heterojunction on the basis of regular MD simulations [M. Kubo et al., Phys. Rev. B 56, 13535 (1997)]. From the present crystal growth simulations, we confirmed that the above atomically uniform and smooth BaO/SrO/SrTiO3(001) can be fabricated and almost no heterointerface stress was induced after the epitaxial growth. Moreover, the effect of substrate temperature on the heteroepitaxial growth process of the BaO layer on the SrO/SrTiO3(001) was discussed. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477467
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  • 8
    Electronic Resource
    Electronic Resource
    Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 4416-4422 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We applied molecular dynamics, density functional theory, and computer graphics techniques to the investigation of the homoepitaxial growth process of the MgO(001) surface. MgO molecules are deposited over the MgO(001) plane one by one at regular time intervals with definite velocities. Any deposited MgO molecule migrated on the surface, and later a two-dimensional and epitaxial growth of MgO thin layer was observed at 300 K which is in agreement with the experimental result. However, some defects were constructed in the grown film at low temperature of 300 K, which is in remarkable contrast to that at 1000 K. In the latter case, a single flat and smooth MgO layer without defects was formed, which also agreed with the experimental result. Self-diffusion coefficients and activation energy for the surface diffusion of the deposited MgO molecule on the MgO(001) plane were discussed to clarify the temperature-dependency of the epitaxial growth process. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474783
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  • 9
    Electronic Resource
    Electronic Resource
    Effect of S and O on the growth of chemical-vapor deposition diamond (100) surfaces (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 5284-5291 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Sulfur and oxygen are known to improve the crystal quality of the chemical vapor deposition (CVD) diamond. In the CVD process, the sulfur is incorporated into the diamond crystal, while the oxygen is not incorporated. In the present study, first-principle calculations have been performed to investigate the effect of sulfur and oxygen on the growth mechanisms of CVD diamond (100) surfaces. The S and O atoms in the vapor are spontaneously inserted into the dimer bond on the diamond (100). The S and O insertions induce a compressive stress along the dimer bond and enhance the CH2 bridging across the trough. In the case of oxygen, the on-top C(Double Bond)O structure is spontaneously formed and it is considered to be desorbed from the surface during the CVD process. The S atom is considered to be incorporated into the diamond (100) lattice via the formation of 3-and 4-coordinated S on the surface. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1396816
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  • 10
    Electronic Resource
    Electronic Resource
    Application of integrated computer simulation approach to solid surfaces and interfaces (1998)
    Springer
    Catalysis surveys from Japan 2 (1998), S. 133-153 
    Details
    ISSN: 1572-8803
    Keywords: integrated computer simulation ; quantum chemistry ; density functional theory ; molecular dynamics ; embedded atom method ; atomic force microscopy simulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The atomistic understanding of the structure, reactivity, and electronic properties of solid surfaces and interfaces are essential for the design of novel catalysts and electronics/photonics devices which have high-performance and unexplored properties. Computational chemistry is expected not only to rationalize the experimental results but also to predict new features. We have applied integrated computer simulation methods including quantum chemistry, periodic density functional theory, molecular dynamics, embedded atom method, and atomic force microscopy simulation to various topics related to solid surfaces and interfaces. In the present paper, we reviewed our recent activities on supported metal catalysts, metal clusters, atomic force microscopy simulation, high-temperature superconductors, tribology, Si semiconductor and V2O5 catalysts. Our activities also involve the generation of a lot of new computer simulation codes. We emphasize that the integrated computer simulation system provides not only methods for scientific studies but also a key technology for industrial innovations in research and development.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1019086626903
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