Au_nPt^-阴离子小团簇的量子化学研究(英文)  

Quantum-chemical study of small Au_nPt^- cluster anions

作　　者：郭建军[1] 杨继先[1] 许生林[2] 

机构地区：[1]西华大学应用物理研究所,成都610039 [2]西华大学材料科学与工程学院,成都610039

出　　处：《原子与分子物理学报》2008年第4期838-842,共5页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅青年基金(2006B042)

摘　　要：在相对论有效势(RECP)近似下,用基于密度泛函理论(B3LYP)的从头计算方法和LANL2DZ基组,系统研究了阴离子团簇AunPt-(n=1-5)可能的几何构型和电子态,确定了低能量异构体.结果表明,AunPt-团簇的剩余电子改变了中性团簇AunPt的稳定结构,这种影响随团簇体积的增大而减小.Platinum-doped gold cluster anions,AunPt^-（ n = 1- 5）,were investigated using ab initio method based on density-functional theory（B3L YP）with relativistic effective core potentials（RECP）and LANL2DZ basis set. The possible stable geometrical configurations with their electronic states are determined. Several lower lying structures are obtained. Our results show that the one excess electron is strong enough to modify the known growth pattern of the neutral Aun Pt clusters, and indicate that the larger the Au, Pt cluster is, smaller the distortions by the one excess electron are.

关 键 词：AunPt^-阴离子团簇 几何结构 从头计算方法 

分 类 号：O562[理学—原子与分子物理]