西华大学学报（自然科学版）2016，Vol.35Issue(1)：44-47,61,5.DOI:10.3969/j.issn.1673-159X.2016.01.009
Aun Al( n=1~8)团簇的几何结构和稳定性
The Structure and Stability of Clusters AunAl( n=1~8)
摘要
Abstract
The structures and stabilities of AunAl(n=1~8) clusters were investigated using density functional theory at the PW91 level. By optimizing the geometric configuration of clusters, the ground-state AunAl(n=1 ~8)clusters possess two-dimensional structures for n=1~3 and three dimensional for n=4~8. The relative stabilities of the ground-state AunAl clusters were analyzed based on the averaged binding energies( Eb ) , second-order difference of energies(Δ2 E) , and HOMO-LUMO energy gaps( HLG) . The results show that Au6 Al possesses higher chemical activity and Au3 Al possesses higher stability.关键词
Au-Al团簇/几何结构/稳定性Key words
Au-Al clusters/geometric structure/stability分类
数理科学引用本文复制引用
张兵,蒋斌,陈丽,魏成富,郭建军..Aun Al( n=1~8)团簇的几何结构和稳定性[J].西华大学学报（自然科学版）,2016,35(1):44-47,61,5.基金项目
中国工程物理研究院超精密加工重点实验室资助(KF13003) （KF13003）
