Structural and bonding properties of ScSi_n^-(n=2～6) clusters:photoelectron spectroscopy and density functional calculations  

作　　者：许洪光 吴苗苗 张增光 孙强 郑卫军 

机构地区：[1]Beijing National Laboratory for Molecular Sciences,State Key Laboratory of Molecular Reaction Dynamics,Institute of Chemistry,Chinese Academy of Sciences [2]Department of Advanced Materials and Nanotechnology and Center for Applied Physics and Technology,Peking University

出　　处：《Chinese Physics B》2011年第4期235-242,共8页中国物理B（英文版）

基　　金：supported by the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. KJCX2-EW-01);the National Natural Science Foundation of China (Grant Nos. 20853001 and 10874007)

摘　　要：Anion ion photoelectron spectroscopy and density functional theory （DFT） are used to investigate the electronic and structural properties of ScSin （n = 2 - 6） clusters and their neutrals. We find that the structures of ScSin^- are similar to those of Sin＋1^-. The most stable isomers of ScSin^- cluster anions and their neutrals are similar for n=-2, 3 and 5 but different for n=4 and 6, indicating that the charge effect on geometry is size dependent for small scandiumsilicon clusters. The low electron binding energy （EBE） tails observed in the spectra of ScSi4,6^- can be explained by the existence of less stable isomers. A comparison between ScSin and VSin clusters shows the effects of metal size and electron configuration on cluster geometries.Anion ion photoelectron spectroscopy and density functional theory （DFT） are used to investigate the electronic and structural properties of ScSin （n = 2 - 6） clusters and their neutrals. We find that the structures of ScSin^- are similar to those of Sin＋1^-. The most stable isomers of ScSin^- cluster anions and their neutrals are similar for n=-2, 3 and 5 but different for n=4 and 6, indicating that the charge effect on geometry is size dependent for small scandiumsilicon clusters. The low electron binding energy （EBE） tails observed in the spectra of ScSi4,6^- can be explained by the existence of less stable isomers. A comparison between ScSin and VSin clusters shows the effects of metal size and electron configuration on cluster geometries.

关 键 词：PHOTOELECTRON density functional theory metal-doped silicon clusters 

分 类 号：O561[理学—原子与分子物理]