文献类型：期刊文献

英文题名：Structure and magnetic properties of La-doped Sin (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] Department of Physics, East China University of Science and Technology, Shanghai 200237, 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：EI(收录号：20214611175265)

语种：英文

外文关键词：Lanthanum - Crystal atomic structure - Density functional theory - Silicon nitride - Magnetic moments - Magnetic properties

摘要：In the framework of density functional theory (DFT), the structure and magnetic properties of La-doped Sin 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 LaSi n clusters 1 1/4B up to n = 24, as that of a free La atom. ? 2008 Springer.