%0 Journal Article
%T Structures and stabilities of AunXm ( n + m = 4, X = Cu, Al, Y) clusters<br>AunXm(n+m=4,X=Cu，Al，Y)混合小团簇的结构和稳定性研究
%A Wang Hong-Yan
%A Li Xi-Bo
%A Tang Yong-Jian
%A Chen Xiao-Hong
%A Wang Chao-Yang
%A Zhu Zheng-He
%A <br>王红艳
%A 李喜波
%A 唐永建
%A 谌晓洪
%A 王朝阳
%A 朱正和
%J 物理学报
%D 2005
%I 
%X The equilibrium geometries and electronic structure properties of mixed Aun Xm(n+m=4, X=Cu, Al, Y) have been obtained by using the B3LYP hybrid wh ich is based on non-local density functional theory method. The binding energies, ionization potential, electron affinity, the highest occupied molecular orbital ener gy level, lowest unoccupied molecular orbital energy level,and the energy gaps o f them have been calculated. By analyzing the properties of electrons using the Mulliken population method, it is concluded that impurity increases the stabilit ies of Au cluster. When Cu, Al and Y doped in Au4 cluster, the energy gaps reduce and the binding energies increase.
%K mixed cluster
%K binding energy
%K energy gap
%K molecule orbital populati on<br>混合团簇
%K 结合能
%K 能隙
%K 分子轨道集居数
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=CE513A28A6C4623A&yid=2DD7160C83D0ACED&vid=318E4CC20AED4940&iid=5D311CA918CA9A03&sid=CB2716F752B5E918&eid=193C3352FC3AC394&journal_id=1000-3290&journal_name=物理学报&referenced_num=2&reference_num=18