西华大学学报（自然科学版）2011，Vol.30Issue(2)：54-59,6.
AunZn(n=1-8)团簇的密度泛函研究
Study on Density Functional of Small Aun Zn Clusters with n = 1 - 8
郭建军 1杨继先1
作者信息
- 1. 西华大学物理与化学学院,四川成都610039
- 折叠
摘要
Abstract
The possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of zinc-doped gold clusters, Aun Zn (n = 1 -8) are investigated using the density functional method PW91P86 with relativistic effective core potentials (RECP) and LANL2DZ basis set. The results indicate that the ground-state Aun Zn, n = 1 -8, clusters have planar structures. The stability trend of the Aun Zn cluster shows that the clusters with odd number of atoms are more stable than the clusters with even number of atoms, while Au2Zn cluster is magic cluster with high chemical stability.关键词
密度泛函理论/A-Zn团簇/结构/稳定性Key words
density functional theory/ Au-Zn cluster/ structure/ stability分类
数理科学引用本文复制引用
郭建军,杨继先..AunZn(n=1-8)团簇的密度泛函研究[J].西华大学学报（自然科学版）,2011,30(2):54-59,6.
