Mustafa Boyukata - Academia.edu (original) (raw)
Papers by Mustafa Boyukata
![Research paper thumbnail of FTIR, Raman and DFT studies on 2-[4-(4-ethylbenzamido)phenyl]benzothiazole and 2-[4-(4-nitrobenzamido)phenyl]benzothiazole supported by differential scanning calorimetry](https://attachments.academia-assets.com/107241442/thumbnails/1.jpg)
](Journal of Molecular Structure, 2020
FTIR, Raman and DFT studies on 2-[4-(4-ethylbenzamido)phenyl] benzothiazole and 2-[4-(4-nitrobenz... more FTIR, Raman and DFT studies on 2-[4-(4-ethylbenzamido)phenyl] benzothiazole and 2-[4-(4-nitrobenzamido)phenyl]benzothiazole supported by differential scanning calorimetry
International Journal of Modern Physics C, 2005
The Ni n (n =19, 20) + D 2 (v, j) collision systems have been studied to investigate the dependen... more The Ni n (n =19, 20) + D 2 (v, j) collision systems have been studied to investigate the dependence of cluster reactivity on the cluster temperature and the initial rovibrational states of the molecule using quasiclassical molecular dynamics simulations. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the cluster is modeled by a LEPS (London–Eyring–Polani–Sato) potential energy function. Reaction (dissociative adsorption) cross-sections are computed as functions of the collision energy for different initial rovibrational states of the molecule and for different temperatures of the clusters. Rovibrational, temperature and size-dependent rate constants are also presented, and the results are compared with earlier studies. Initial vibrational excitation of the molecule increases the reaction cross-section more efficiently than the initial rotational excitation. The reaction cross-sections strongly depend on the collision energi...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013
The energetic properties of N-phenyl-1,2-naphthylamine have been determined using a series of the... more The energetic properties of N-phenyl-1,2-naphthylamine have been determined using a series of theoretical calculations and their geometries have been optimized using Hartree-Fock (HF) and Density Functional Theory (DFT). The structures have been examined to predict lower-lying energy structure of the title molecule within the considered potential conformations. Structural parameters and energetics, such as total energies with Zero-Point energy corrections, highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, have been analyzed and compared between the structural isomers. 1-NPN is the most commonly used molecule for many purposes, mainly as the fluorescent probe in binding assays. When compared the two structures, we showed that 2-NPN isomers are energetically more stable than 1-NPN isomers. It is possible that 2-NPN may be favored in many applications with respect to 1-NPN, and thus its function may be understood in the light of its molecular and structural properties.
Indian Journal of Physics, 2012
In this work, optimized molecular structure, vibrational frequencies and corresponding vibrationa... more In this work, optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, HOMO-LUMO energy values and electron density clouds of 3-hydroxyphenylboronic acid have been calculated by ab initio Hatree-Fock (HF) and density functional theory methods. The compound has eight conformers depending on the directions of hydrogen atoms bonded to oxygen. The computational results have diagnosed the most stable conformer of the compound as cis-trans (ctt) form. The calculated frequencies and optimized geometry parameters (bond lengths and bond angles) for the most stable conformer are in a good agreement with the corresponding experimental data.
Journal of Molecular Structure: THEOCHEM, 2008
The optimized molecular structures, vibrational frequencies and corresponding vibrational assignm... more The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments of the two planar O-cis and O-trans rotomers of 2-, 3- and 4-trifluoromethylbenzaldehydes have been calculated using ab initio Hartree–Fock (HF) and density functional theory (B3LYP) methods with 6-311++G(d,p) basis set level. The calculations were adapted to the CS symmetries of all the molecules. The O-trans rotomers with lower energy
Journal of Molecular Structure: THEOCHEM, 2007
In this study, detailed analysis of the structural stability of hydrogen bonded four-atom boron c... more In this study, detailed analysis of the structural stability of hydrogen bonded four-atom boron clusters within the framework of density functional theory (DFT) is presented. Effects of the number of hydrogen atoms on the structural stability of B4, binding energy of the clusters, ...
Surface Science, 2000
The kinetics of the reactions of nickel clusters with a deuterium molecule are studied. Dissociat... more The kinetics of the reactions of nickel clusters with a deuterium molecule are studied. Dissociative chemisorption probabilities of the D 2 molecule on the small Ni n (n=7-10) clusters are computed by a quasi-classical molecular dynamics computer simulation technique. Structures of the clusters are obtained by an embedded-atom potential, and the interaction between the D 2 and Ni n is modelled by an LEPS (London-Eyring-Polanyi-Sato) function (energy surface). This analysis includes the chemisorption probabilities as functions of the impact parameter and of the relative translational energy of the D 2. The corresponding reactive cross-sections for the ground state of the molecule are calculated as functions of the collision energy and the size of the cluster. The role of the size of the clusters is examined. An indirect mechanism to the reaction, which involves formation of molecular adsorption as precursors to dissociative adsorption in the low collision energy region (less than 0.1 eV), is observed. Results are discussed by comparing with the other similar theoretical and experimental studies.
Surface Science, 2004
D 2 + Ni-surface collision system has been studied by a quasiclassical molecular dynamic simulati... more D 2 + Ni-surface collision system has been studied by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of a D 2 molecule on rigid Ni(1 0 0), Ni(1 1 0) and Ni(1 1 1) surfaces are investigated. Interactions between the molecule and Ni surfaces were described by a LEPS potential. The contour plots of the LEPS function is presented as functions of the distances between the center of mass of the D 2 and surface, and between the two deuterium atoms (D-D) for topologically different sites of the surfaces. Dissociative chemisorption probabilities of the D 2 (v ¼ 0, j ¼ 0) molecule on various sites of the surfaces are presented for different translation energies between 0.001 and 1.0 eV. The probabilities obtained at each collision site have unique behavior. At low collision energies indirect processes enhance the reactivity. The results are compared with the available studies. The physical mechanisms underlying the results are discussed.
Physica Scripta, 2006
In this study, the chaotic behaviour of Pd13 clusters is investigated in a wide total energy rang... more In this study, the chaotic behaviour of Pd13 clusters is investigated in a wide total energy range. To identify interactions between atoms, the embedded atom potential is used in the computer simulation. Various analyses including power spectra, maximal Lyapunov exponents (lambda) and rms bond-length fluctuations (delta) are carried out to identify the characteristics of the system. As a result of
Physica E: Low-dimensional Systems and Nanostructures, 2006
Growing pattern, structural stability, energetics and magic sizes of gold clusters, Aun (n=2–43),... more Growing pattern, structural stability, energetics and magic sizes of gold clusters, Aun (n=2–43), have been investigated by using molecular-dynamics simulations. Starting from the dimer configuration, following rearrangement collision of the system in fusion process, and absorbing its energy step by step up to 0K, possible stable structures of the clusters have been identified via an empirical model potential energy function. It has been found that gold clusters prefer to form three-dimensional compact structures and five-fold symmetry appears on the spherical medium clusters. This approach serves an efficient alternative to the growing path determination and the global optimization techniques.
Journal of Theoretical and Computational Chemistry, 2007
Using a Morse type pair potential, molecular-dynamics simulations have been performed to investig... more Using a Morse type pair potential, molecular-dynamics simulations have been performed to investigate the atomic geometries, growing patterns, structural stabilities, energetics and magic sizes of Ti n, V n and Cr n (n = 2-50) clusters. Following rearrangement collision of the atom–cluster system in fusion process, and absorbing their energies step by step down to 0 K, possible optimal equilibrium geometries of the clusters have been generated to tackle the structural determination problem. This approach serves an efficient alternative to the growing path identification and the optimization techniques. It has been found that titanium, vanadium and chromium clusters prefer to form three-dimensional compact structures in the determined configurations and the appearances of medium sizes are, in general, five-fold symmetry on the spherical clusters. Moreover, relevant relations between atomic arrangements in the clusters and the magic sizes have been observed.
Journal of the Brazilian Chemical Society, 2008
Simulações usando a dinâmica molecular foram efetuadas, considerando-se um potencial empírico par... more Simulações usando a dinâmica molecular foram efetuadas, considerando-se um potencial empírico para investigar geometrias, padrões de crescimentos, estabilidades de estruturas e energias para clusters de Cu n (n = 2-45). Os clusters estáveis otimizados foram calculados pelo rearranjo via processo de colisão. O presente procedimento apresenta-se como uma alternativa eficiente para a identificação do crescimento de clusters e como uma técnica de otimização. Foi verificado que os clusters de cobre preferem formar estruturas compactas tridimensionais em determinadas configurações enquanto os sistemas de tamanho médio apresentam simetria esférica. Além disso, também foram observadas correlações entre os arranjos atômicos e os números mágicos dos clusters. Particularmente, verificou-se que Cu 26 tem uma estabilidade equivalente ao sistema Cu 13. Molecular dynamics simulations, via an empirical potential, have been performed in order to investigate geometries, growing patterns, structural stabilities, energetics, and magic sizes of copper clusters, Cu n (n = 2-45). Possible optimal stable structures of the clusters have been generated through following rearrangement collision of the system in fusion regime. This process serves as an efficient alternative to the growing path identification and the optimization techniques. It has been found that copper clusters prefer to form three-dimensional compact structures in the determined configurations and the appearances of medium sizes are five fold symmetry on the spherical clusters. Moreover, relevant relations between atomic arrangements in the clusters and the magic sizes have been observed. Cu 26 may be accepted as another putative magic size like Cu 13 .
Journal of Physics: Conference Series, 2009
ABSTRACT The geometries, stabilities, and energetics of aluminum doped boron clusters, up to 13-a... more ABSTRACT The geometries, stabilities, and energetics of aluminum doped boron clusters, up to 13-atom, and their various hydrogenated complexes have been investigated via the density functional theory (DFT). The geometry optimizations have been carried out by using B3LYP functional and 6-311++G11 basis set. Up to 5-atom clusters arrangements of the atoms, in the most stable structures, have two-dimensional forms. From 6- to 13-atom clusters three-dimensional forms are favored by the lowest energy structures. Hydrogen hosting effects the structures of AlBn clusters. Adding an Al atom to the cage B12 leads structural changes but hydrogenated boron, B12H12 can resist to Al effect.
Journal of Alloys and Compounds, 2005
Stable structures and energetics of iron clusters, Fe n (n up to 36), have been investigated by p... more Stable structures and energetics of iron clusters, Fe n (n up to 36), have been investigated by performing molecular dynamics simulations. A Lennard-Jones type pair-potential energy function recently proposed for iron crystal studies [Mohri et al., J. Alloys Compd. 317 (2001) 13] has been used to describe the particle interactions in the simulations. The growing pattern of iron clusters is analyzed via rearrangement collision. The general trends in this pattern are discussed by comparing with recent quantum calculations. Finally, a preferable growth mechanism for Fe n clusters is determined.
International Journal of Quantum Chemistry, 2001
Results of a computer simulation study of Nin (n=7–14, 19) clusters, their structures, energetics... more Results of a computer simulation study of Nin (n=7–14, 19) clusters, their structures, energetics, and reactivity with a D2 molecule are presented. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the clusters is modeled by an LEPS (London–Eyring–Polanyi–Sato) potential energy function. The focus is on structures of the clusters and their reactive channels. The total numbers of stable isomers of the clusters are obtained by sampling their phase space, and the isomers' energy spectra are determined. On the reactive side, dissociative chemisorptions cross sections and decay‐rate constants are calculated. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 208–215, 2001
International Journal of Quantum Chemistry, 2001
The reactive and scattering channels of the D2(v,j)+Ni(100) collision system are studied using qu... more The reactive and scattering channels of the D2(v,j)+Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D2 and the atoms of the surface is modeled by a LEPS (London–Eyring–Polani–Sato) potential energy function. The molecule is aimed at three different impact sites (atop, bridge, and center) of a rigid Ni(100) surface along the normal direction with various collision energies ≤1.0 eV. Dissociative chemisorption probabilities are computed for different rotational states of the molecule. Probability distributions of the final rovibrational states of the ground‐state D2 molecule scattered from those impact sites are also computed as a function of the collision energy. Higher collision energy results in excitation of higher rotational and/or vibrational states of the scattered molecule. At collision energies below 0.1 eV an indirect dissociation mechanism (through molecular adsorption) dominates the reaction. © 2001 John ...
International Journal of Hydrogen Energy, 2011
Density Functional Theory (DFT) with B3LYP/6-311þþg** level has been performed to investigate the... more Density Functional Theory (DFT) with B3LYP/6-311þþg** level has been performed to investigate the electronic structures of cage B 12 H n for up to n 12 and AlB 12 H n for up to n 13. Moreover, the computations has been extended to the charged clusters of [B 12 H 12 ] q , [AlB 12 H 12 ] q and [AlB 12 H 13 ] q where (q ¼ AE1 and AE2). Their energetics are calculated and structural analysis have been carried out. Cage form of the B 12 remains stable against to hydrogen adsorptions.
Croatica Chemica Acta, 2008
Possible stable structures and energetics of palladium clusters, Pd n (n = 2-40), have been inves... more Possible stable structures and energetics of palladium clusters, Pd n (n = 2-40), have been investigated by performing molecular-dynamics simulations based on a Lennard-Jones type pairpotential. To determine a preferable growth mechanism, the growing pattern of Pd n clusters was analyzed via rearrangement collisions and the simple quenching technique. Main observed results are that palladium clusters prefer three-dimensional structures and spherical clusters of medium size appear to have five-fold symmetry. The results are compared with those from previous theoretical studies.
Chinese Physics Letters, 2005
The H 2 (v, j)+ Ni (100) collision system has been studied to understand the effects of the surfa... more The H 2 (v, j)+ Ni (100) collision system has been studied to understand the effects of the surface sites and initial rovibrational states of the molecule on molecule-surface interactions, by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of an H ...
Journal of Molecular Structure, 2020
FTIR, Raman and DFT studies on 2-[4-(4-ethylbenzamido)phenyl] benzothiazole and 2-[4-(4-nitrobenz... more FTIR, Raman and DFT studies on 2-[4-(4-ethylbenzamido)phenyl] benzothiazole and 2-[4-(4-nitrobenzamido)phenyl]benzothiazole supported by differential scanning calorimetry
International Journal of Modern Physics C, 2005
The Ni n (n =19, 20) + D 2 (v, j) collision systems have been studied to investigate the dependen... more The Ni n (n =19, 20) + D 2 (v, j) collision systems have been studied to investigate the dependence of cluster reactivity on the cluster temperature and the initial rovibrational states of the molecule using quasiclassical molecular dynamics simulations. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the cluster is modeled by a LEPS (London–Eyring–Polani–Sato) potential energy function. Reaction (dissociative adsorption) cross-sections are computed as functions of the collision energy for different initial rovibrational states of the molecule and for different temperatures of the clusters. Rovibrational, temperature and size-dependent rate constants are also presented, and the results are compared with earlier studies. Initial vibrational excitation of the molecule increases the reaction cross-section more efficiently than the initial rotational excitation. The reaction cross-sections strongly depend on the collision energi...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013
The energetic properties of N-phenyl-1,2-naphthylamine have been determined using a series of the... more The energetic properties of N-phenyl-1,2-naphthylamine have been determined using a series of theoretical calculations and their geometries have been optimized using Hartree-Fock (HF) and Density Functional Theory (DFT). The structures have been examined to predict lower-lying energy structure of the title molecule within the considered potential conformations. Structural parameters and energetics, such as total energies with Zero-Point energy corrections, highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, have been analyzed and compared between the structural isomers. 1-NPN is the most commonly used molecule for many purposes, mainly as the fluorescent probe in binding assays. When compared the two structures, we showed that 2-NPN isomers are energetically more stable than 1-NPN isomers. It is possible that 2-NPN may be favored in many applications with respect to 1-NPN, and thus its function may be understood in the light of its molecular and structural properties.
Indian Journal of Physics, 2012
In this work, optimized molecular structure, vibrational frequencies and corresponding vibrationa... more In this work, optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, HOMO-LUMO energy values and electron density clouds of 3-hydroxyphenylboronic acid have been calculated by ab initio Hatree-Fock (HF) and density functional theory methods. The compound has eight conformers depending on the directions of hydrogen atoms bonded to oxygen. The computational results have diagnosed the most stable conformer of the compound as cis-trans (ctt) form. The calculated frequencies and optimized geometry parameters (bond lengths and bond angles) for the most stable conformer are in a good agreement with the corresponding experimental data.
Journal of Molecular Structure: THEOCHEM, 2008
The optimized molecular structures, vibrational frequencies and corresponding vibrational assignm... more The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments of the two planar O-cis and O-trans rotomers of 2-, 3- and 4-trifluoromethylbenzaldehydes have been calculated using ab initio Hartree–Fock (HF) and density functional theory (B3LYP) methods with 6-311++G(d,p) basis set level. The calculations were adapted to the CS symmetries of all the molecules. The O-trans rotomers with lower energy
Journal of Molecular Structure: THEOCHEM, 2007
In this study, detailed analysis of the structural stability of hydrogen bonded four-atom boron c... more In this study, detailed analysis of the structural stability of hydrogen bonded four-atom boron clusters within the framework of density functional theory (DFT) is presented. Effects of the number of hydrogen atoms on the structural stability of B4, binding energy of the clusters, ...
Surface Science, 2000
The kinetics of the reactions of nickel clusters with a deuterium molecule are studied. Dissociat... more The kinetics of the reactions of nickel clusters with a deuterium molecule are studied. Dissociative chemisorption probabilities of the D 2 molecule on the small Ni n (n=7-10) clusters are computed by a quasi-classical molecular dynamics computer simulation technique. Structures of the clusters are obtained by an embedded-atom potential, and the interaction between the D 2 and Ni n is modelled by an LEPS (London-Eyring-Polanyi-Sato) function (energy surface). This analysis includes the chemisorption probabilities as functions of the impact parameter and of the relative translational energy of the D 2. The corresponding reactive cross-sections for the ground state of the molecule are calculated as functions of the collision energy and the size of the cluster. The role of the size of the clusters is examined. An indirect mechanism to the reaction, which involves formation of molecular adsorption as precursors to dissociative adsorption in the low collision energy region (less than 0.1 eV), is observed. Results are discussed by comparing with the other similar theoretical and experimental studies.
Surface Science, 2004
D 2 + Ni-surface collision system has been studied by a quasiclassical molecular dynamic simulati... more D 2 + Ni-surface collision system has been studied by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of a D 2 molecule on rigid Ni(1 0 0), Ni(1 1 0) and Ni(1 1 1) surfaces are investigated. Interactions between the molecule and Ni surfaces were described by a LEPS potential. The contour plots of the LEPS function is presented as functions of the distances between the center of mass of the D 2 and surface, and between the two deuterium atoms (D-D) for topologically different sites of the surfaces. Dissociative chemisorption probabilities of the D 2 (v ¼ 0, j ¼ 0) molecule on various sites of the surfaces are presented for different translation energies between 0.001 and 1.0 eV. The probabilities obtained at each collision site have unique behavior. At low collision energies indirect processes enhance the reactivity. The results are compared with the available studies. The physical mechanisms underlying the results are discussed.
Physica Scripta, 2006
In this study, the chaotic behaviour of Pd13 clusters is investigated in a wide total energy rang... more In this study, the chaotic behaviour of Pd13 clusters is investigated in a wide total energy range. To identify interactions between atoms, the embedded atom potential is used in the computer simulation. Various analyses including power spectra, maximal Lyapunov exponents (lambda) and rms bond-length fluctuations (delta) are carried out to identify the characteristics of the system. As a result of
Physica E: Low-dimensional Systems and Nanostructures, 2006
Growing pattern, structural stability, energetics and magic sizes of gold clusters, Aun (n=2–43),... more Growing pattern, structural stability, energetics and magic sizes of gold clusters, Aun (n=2–43), have been investigated by using molecular-dynamics simulations. Starting from the dimer configuration, following rearrangement collision of the system in fusion process, and absorbing its energy step by step up to 0K, possible stable structures of the clusters have been identified via an empirical model potential energy function. It has been found that gold clusters prefer to form three-dimensional compact structures and five-fold symmetry appears on the spherical medium clusters. This approach serves an efficient alternative to the growing path determination and the global optimization techniques.
Journal of Theoretical and Computational Chemistry, 2007
Using a Morse type pair potential, molecular-dynamics simulations have been performed to investig... more Using a Morse type pair potential, molecular-dynamics simulations have been performed to investigate the atomic geometries, growing patterns, structural stabilities, energetics and magic sizes of Ti n, V n and Cr n (n = 2-50) clusters. Following rearrangement collision of the atom–cluster system in fusion process, and absorbing their energies step by step down to 0 K, possible optimal equilibrium geometries of the clusters have been generated to tackle the structural determination problem. This approach serves an efficient alternative to the growing path identification and the optimization techniques. It has been found that titanium, vanadium and chromium clusters prefer to form three-dimensional compact structures in the determined configurations and the appearances of medium sizes are, in general, five-fold symmetry on the spherical clusters. Moreover, relevant relations between atomic arrangements in the clusters and the magic sizes have been observed.
Journal of the Brazilian Chemical Society, 2008
Simulações usando a dinâmica molecular foram efetuadas, considerando-se um potencial empírico par... more Simulações usando a dinâmica molecular foram efetuadas, considerando-se um potencial empírico para investigar geometrias, padrões de crescimentos, estabilidades de estruturas e energias para clusters de Cu n (n = 2-45). Os clusters estáveis otimizados foram calculados pelo rearranjo via processo de colisão. O presente procedimento apresenta-se como uma alternativa eficiente para a identificação do crescimento de clusters e como uma técnica de otimização. Foi verificado que os clusters de cobre preferem formar estruturas compactas tridimensionais em determinadas configurações enquanto os sistemas de tamanho médio apresentam simetria esférica. Além disso, também foram observadas correlações entre os arranjos atômicos e os números mágicos dos clusters. Particularmente, verificou-se que Cu 26 tem uma estabilidade equivalente ao sistema Cu 13. Molecular dynamics simulations, via an empirical potential, have been performed in order to investigate geometries, growing patterns, structural stabilities, energetics, and magic sizes of copper clusters, Cu n (n = 2-45). Possible optimal stable structures of the clusters have been generated through following rearrangement collision of the system in fusion regime. This process serves as an efficient alternative to the growing path identification and the optimization techniques. It has been found that copper clusters prefer to form three-dimensional compact structures in the determined configurations and the appearances of medium sizes are five fold symmetry on the spherical clusters. Moreover, relevant relations between atomic arrangements in the clusters and the magic sizes have been observed. Cu 26 may be accepted as another putative magic size like Cu 13 .
Journal of Physics: Conference Series, 2009
ABSTRACT The geometries, stabilities, and energetics of aluminum doped boron clusters, up to 13-a... more ABSTRACT The geometries, stabilities, and energetics of aluminum doped boron clusters, up to 13-atom, and their various hydrogenated complexes have been investigated via the density functional theory (DFT). The geometry optimizations have been carried out by using B3LYP functional and 6-311++G11 basis set. Up to 5-atom clusters arrangements of the atoms, in the most stable structures, have two-dimensional forms. From 6- to 13-atom clusters three-dimensional forms are favored by the lowest energy structures. Hydrogen hosting effects the structures of AlBn clusters. Adding an Al atom to the cage B12 leads structural changes but hydrogenated boron, B12H12 can resist to Al effect.
Journal of Alloys and Compounds, 2005
Stable structures and energetics of iron clusters, Fe n (n up to 36), have been investigated by p... more Stable structures and energetics of iron clusters, Fe n (n up to 36), have been investigated by performing molecular dynamics simulations. A Lennard-Jones type pair-potential energy function recently proposed for iron crystal studies [Mohri et al., J. Alloys Compd. 317 (2001) 13] has been used to describe the particle interactions in the simulations. The growing pattern of iron clusters is analyzed via rearrangement collision. The general trends in this pattern are discussed by comparing with recent quantum calculations. Finally, a preferable growth mechanism for Fe n clusters is determined.
International Journal of Quantum Chemistry, 2001
Results of a computer simulation study of Nin (n=7–14, 19) clusters, their structures, energetics... more Results of a computer simulation study of Nin (n=7–14, 19) clusters, their structures, energetics, and reactivity with a D2 molecule are presented. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the clusters is modeled by an LEPS (London–Eyring–Polanyi–Sato) potential energy function. The focus is on structures of the clusters and their reactive channels. The total numbers of stable isomers of the clusters are obtained by sampling their phase space, and the isomers' energy spectra are determined. On the reactive side, dissociative chemisorptions cross sections and decay‐rate constants are calculated. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 208–215, 2001
International Journal of Quantum Chemistry, 2001
The reactive and scattering channels of the D2(v,j)+Ni(100) collision system are studied using qu... more The reactive and scattering channels of the D2(v,j)+Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D2 and the atoms of the surface is modeled by a LEPS (London–Eyring–Polani–Sato) potential energy function. The molecule is aimed at three different impact sites (atop, bridge, and center) of a rigid Ni(100) surface along the normal direction with various collision energies ≤1.0 eV. Dissociative chemisorption probabilities are computed for different rotational states of the molecule. Probability distributions of the final rovibrational states of the ground‐state D2 molecule scattered from those impact sites are also computed as a function of the collision energy. Higher collision energy results in excitation of higher rotational and/or vibrational states of the scattered molecule. At collision energies below 0.1 eV an indirect dissociation mechanism (through molecular adsorption) dominates the reaction. © 2001 John ...
International Journal of Hydrogen Energy, 2011
Density Functional Theory (DFT) with B3LYP/6-311þþg** level has been performed to investigate the... more Density Functional Theory (DFT) with B3LYP/6-311þþg** level has been performed to investigate the electronic structures of cage B 12 H n for up to n 12 and AlB 12 H n for up to n 13. Moreover, the computations has been extended to the charged clusters of [B 12 H 12 ] q , [AlB 12 H 12 ] q and [AlB 12 H 13 ] q where (q ¼ AE1 and AE2). Their energetics are calculated and structural analysis have been carried out. Cage form of the B 12 remains stable against to hydrogen adsorptions.
Croatica Chemica Acta, 2008
Possible stable structures and energetics of palladium clusters, Pd n (n = 2-40), have been inves... more Possible stable structures and energetics of palladium clusters, Pd n (n = 2-40), have been investigated by performing molecular-dynamics simulations based on a Lennard-Jones type pairpotential. To determine a preferable growth mechanism, the growing pattern of Pd n clusters was analyzed via rearrangement collisions and the simple quenching technique. Main observed results are that palladium clusters prefer three-dimensional structures and spherical clusters of medium size appear to have five-fold symmetry. The results are compared with those from previous theoretical studies.
Chinese Physics Letters, 2005
The H 2 (v, j)+ Ni (100) collision system has been studied to understand the effects of the surfa... more The H 2 (v, j)+ Ni (100) collision system has been studied to understand the effects of the surface sites and initial rovibrational states of the molecule on molecule-surface interactions, by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of an H ...