Au_nCu_2(n=1～4)团簇的量子化学研究(英文)  

Quantum-chemical study of Au_nCu_2(n=1～4) clusters

作　　者：魏成富[1] 郭建军[2] 许生林[2] 

机构地区：[1]绵阳师范学院,绵阳621000 [2]西华大学材料科学与工程学院

出　　处：《四川大学学报（自然科学版）》2008年第4期869-874,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：四川省教育厅基金(072A044)

摘　　要：在相对论有效势近似下，用密度泛函方法B3LYP和LANL2DZ基组，系统计算了金掺杂铜原子团簇AunCu2（n=1～4）的可能稳定结构，确定了低能量异构体的稳定结构．比较研究AunCu2和Aun的稳定性，结果表明：掺入两个Cu原子改变了纯金团簇的稳定性趋势．计算结果还再现了封闭结构稳定性的振荡性．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 dusters, 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 

分 类 号：O562[理学—原子与分子物理]