Theoretical Studies of the Structures and Electronic Properties of Cu

Journal of the Korean Chemical Society

Gyun Tack Bae¹  Gi Yun Lee¹  Seong Hyun Nam¹  Duck Young Yoon¹  Ho Hyun Na¹  Ye Seul Jang¹ 

关键词: Copper oxide cluster;    Silicon oxide cluster;    Density functional theory;    Particulate matter;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

We investigated the structures and electronic properties of CumSiOm+1 clusters with m = 0 - 7. For these clusters, we replaced a Cu atom in the copper oxide clusters with a Si atom. The B3LYP functional and LANL2DZ basis set were used for optimization of the molecular structures of all neutral and charged clusters. The bond distances, bond angles, and Mulliken charges were calculated to study the structural properties. In addition, in order to understand the electronic properties, we examined the ionization energies, electronic affinities, and second differences in energies.

【 授权许可】

Unknown