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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 64, Number 2
JKCSEZ 64(2)
April 20, 2020 
 
Title
 ReaxFF and Density Functional Theory Studies of Structural and Electronic Properties of Copper Oxide Clusters
Author
 Joo Hyeon Baek, Gyun Tack Bae*
Keywords
 Copper oxide clusters, Density functional theory, Particulate matter, ReaxFF, Molecular dynamics
Abstract
 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.
Page
 61 - 66
Full Text
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