Electronic and magnetic properties of ring-like Fe6 and Fe6@Si12 clusters

Novel structures based on Fe atoms encapsulated within a Si12 cluster are studied. Electronic and magnetic properties of ring-like Fe6 and Fe6@Si12 were investigated using the frame work of density functional theory (DFT). We have demonstrated that Si12 cluster can be stabilized by encapsulating transition metal atoms (TMAs), Fe atoms. The magnetic moment of free Fe6 cluster is of 3.67μB, when that of encapsulated Fe6 ring within Si12 cluster spread from 2.9μB to 3.1μB. This decrease is explained by hybridization phenomenon.