文献类型：期刊文献

英文题名：Structural and electronic properties of LuSi_n (n=1-12) clusters: A density functional theory investigation

作者：Cao, Ting-Ting[1];Zhao, Li-Xia[1];Feng, Xiao-Juan[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：148

外文期刊名：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000263425900025)】；

基金：This work is financially supported by 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：LuSin clusters; DFT; Genetic algorithm; Structures; Electronic properties

摘要：We have systematically studied the structural and electronic properties of LuSin clusters with density functional theory. Especially, we employ an genetic algorithm (GA) global search to generate more than 300 configurations and to ensure that the lowest-energy structures of LuSin clusters are reliable. We find that all the most stable structures of LuSin clusters can be considered as a substitution of Lu atom for a Si atom in the lowest-energy structures of pure Sin+1 clusters. The magic numbers of the different sized LuSin clusters appear atn = 5,8. The HOMO-LUMO gaps (< 1 eV for n = 1-12) suggest that Lu doping distinctly decreases the conduction band gap and increases metallic properties. (c) 2008 Elsevier B.V. All rights reserved.