海军航空工程学院学报Issue(2)：174-177,180,5.DOI:10.7682/j.issn.1673-1522.2015.02.017
铜团簇（Cu）n（n=2~7）的密度泛函理论研究
Density Functional Theory Research of Copper Clusters from (Cu) n(n=2 to 7)
苏学军 1刘存海 1张勇1
作者信息
- 1. 海军航空工程学院基础实验部，山东烟台264001
- 折叠
摘要
Abstract
The copper cluster (Cu)n ( n=2~7 ) was studied at the 6-31G(d) and 6-31++G(d) basis sets level, using the B3LYP method of density functional theory. Through calculation, different structures, energies, binding energies and infra-red spectrum of copper cluster for n=4 were gained. Using minimize energy theory, the most stable structure of different size of copper cluster was confirmed. Finally, the second differential theory and dissociation theory were used to discuss the growth law of six kind of structures in the most stable copper clusters. The results showed that the cluster for n=4 was the most stable one and had the feature of magic number. But the stability of the cluster for n=5 had the feature of local minimum.关键词
密度泛函理论/团簇/二阶差分/红外光谱Key words
density functional theory/cluster/second difference/infra-red spectrum分类
化学引用本文复制引用
苏学军,刘存海,张勇..铜团簇（Cu）n（n=2~7）的密度泛函理论研究[J].海军航空工程学院学报,2015,(2):174-177,180,5.
