文献类型：期刊文献

英文题名：Structure and magnetic properties of La-doped Si_n (n=1-12, 24) clusters: a density functional theory investigation

作者：Cao, T. T.[1];Feng, X. J.[1];Zhao, L. X.[1];Liang, X.[1];Lei, Y. M.[1];Luo, Y. H.[1]

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

年份：2008

卷号：49

期号：3

起止页码：343

外文期刊名：EUROPEAN PHYSICAL JOURNAL D

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000259961400009)】；

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

摘要：In the framework of density functional theory (DFT), the structure and magnetic properties of La-doped Si-n clusters have been systematically studied. It is found that La atom always prefers locating on the surface site of the clusters and no cage-like structures are found up to n = 12. The La atom doping remarkably enhances the stabilities of silicon clusters. In contrast to some other clusters with the magnetic moment completely quenched, La doping is shown to invariable magnetism with the total spin magnetic moment of LaSin clusters 1 mu(B) up to n = 24, as that of a free La atom.