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

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.