文献类型：期刊文献

英文题名：A theoretical study of neutral and anionic Au₅Al clusters

作者：Zhao, Li-Xia[1];Cao, Ting-Ting[1];Feng, Xiao-Juan[1];Xiao-Liang[1];Lei, Yong-Min[1];Luo, You-Hua[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2009

卷号：895

期号：1-3

起止页码：92

外文期刊名：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000263425900016)】；

基金：This work is financially Supported in part by the National Natural Science Foundation of China (Grant No. 10174086) and the Foundation for the research starting of East China University of Science and Technology (Grant No. YK0142109).

语种：英文

外文关键词：Density-functional theory; Au5Al cluster; Equilibrium geometric structures; NBO analysis

摘要：The geometric and electronic properties of the Au5Al cluster in its neutral and anionic charge states have been investigated using density-functional theory (DFT) at the PW91PW91 level. The nonplanar capped pyramid-type or headstand funnel structures are found to be the equilibrium geometric structures of Au5Al and Au5Al- clusters. Al atom prefers bonding in the center site of gold cluster. Also, the main features of the calculated molecular orbitals are well reproduced by one electron in Au5Al and Au5Al- clusters. NBO analysis indicates 6s orbital of Au atom hybridizes with 3s and 3p orbitals of Al atom in Au5Al cluster, and the electron changes from neutral to anionic cluster take place on all Au and Al atoms. (c) 2008 Elsevier B.V. All rights reserved.