https://doi.org/10.1140/epjd/e2008-00172-5
Structure and magnetic properties of La-doped Sin (n = 1-12, 24) clusters: a density functional theory investigation
Department of Physics, East China University of
Science and Technology, 200237 Shanghai, P.R. China
Corresponding author: a yhluo@siom.ac.cn
Received:
19
May
2008
Revised:
15
July
2008
Published online:
3
October
2008
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 LaSin clusters 1
up to n=24, as that of a free La atom.
PACS: 36.40.Cg – Electronic and magnetic properties of clusters / 36.40.Mr – Spectroscopy and geometrical structure of clusters / 61.46.Bc – Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate)
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008
