ReaxFF and Density Functional Theory Studies of Structural and Electronic Properties of Copper Oxide Clusters

Journal of the Korean Chemical Society

article

Joo Hyeon Baek¹  Gyun Tack Bae² 

[1] Ungcheon Middle School;Department of Chemistry Education, Chungbuk National University

关键词: Copper oxide clusters;    Density functional theory;    Particulate matter;    ReaxFF;    Molecular dynamics;   

DOI  :  10.5012/jkcs.2020.64.2.61

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown