四川大学学报（自然科学版）2008，Vol.45Issue(4)：869-874,6.
AunCu2(n＝1～4)团簇的量子化学研究
Quantum-chemical study of AunCu2(n＝1～4) clusters
摘要
Abstract
The density functional method B3LYP with relativistic effective core potentials(RECP)and LANL2DZ basis set have been used to investigate the possible stable geometrical configurations of the lowestlying isomers of copper-doped gold clusters,AunCu2(n＝1～4).Several low-lying isomers were determined. The stability trend of Cu-doped Aun clusters is compared to that of pure Aun clusters. Our results show that the inclusion of two Cu atoms in the dusters influenced the cluster stability trend.The oscillatory behavior due to the larger stabilities for clusters of closed-shell configurations is also clearly reproduced.关键词
密度泛函方法/Au-Cu团簇/结构/稳定性Key words
density functional method/Au-Cu clusters/structure stability分类
数理科学引用本文复制引用
魏成富,郭建军,许生林..AunCu2(n＝1～4)团簇的量子化学研究[J].四川大学学报（自然科学版）,2008,45(4):869-874,6.基金项目
四川省教育厅基金(072A044) （072A044）
