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KMID : 1059520200640020061
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Journal of the Korean Chemical Society
2020 Volume.64 No. 2 p.61 ~ p.66
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ReaxFF and Density Functional Theory Studies of Structural and Electronic Properties of Copper Oxide Clusters
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Baek Joo-Hyeon
Bae Gyun-Tack
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Abstract
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In this study, we investigate the structural and electronic properties of copper oxide clusters, CunOn (n = 9 - 15). To find the lowest energy structures of copper oxide clusters, we use ReaxFF and density functional theory calculations. We calculate many initial copper oxide clusters using ReaxFF quickly. Then we calculate the lowest energy structures of copper oxide clusters using B3LYP/LANL2DZ model chemistry. We examine the atomization energies per atom, average bond angles, Bader charges, ionization potentials, and electronic affinities of copper oxide clusters. In addition, the second difference in energies is investigated for relative energies of copper oxide clusters.
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KEYWORD
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Copper oxide clusters, Density functional theory, Particulate matter, ReaxFF, Molecular dynamics
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