Structural, magnetic and electronic properties of Fe encapsulated by silicon clusters

Abstract Ab initio calculations based on density functional theory with generalized gradient approximation are performed for Si n Fe ( 9 ⩽ n ⩽ 12 ) clusters to determine stable structure and their electronic and magnetic properties. The encapsulation of Fe atoms within silicon clusters leads to stable Fe encapsulated Si clusters comparatively to the clusters with the same size of pure silicon. It is seen that the Fe doped silicon clusters have large HOMO-LUMO gap for spin up electrons while spin down electrons have a very small HOMO-LUMO gap. This may have interesting consequences in the case of spin-polarized transport, where there will conduct only in spin-down electrons. The magnetic moment of Si n Fe is not quenched, not influenced by the Si caging.