Geometries and electronic properties of the MSi_n (M=Y, Pd, La, Yb, Lu) clusters

The geometries, stability, electronic and magnetic properties of MSi_n (M=Y, Pd, La, Yb, Lu) clusters are systematically investigated by using the relativistic density functional theory (DFT) within the generalized gradient approximation. The calculated results show that the TM atoms usually capped on the different surface sides of Sin clusters at the size n<10. From n=11, the TM atoms gradually trapped into the Sin clusters, especially for the Pd atom, trapped into the center earlier that at the size n =11. All the TM atoms form the cage structures at the size n=16. According to the calculated results about the magnetic properties, we find that the magnetic moments quench completely at the size n=6. From the Mulliken populations, we find that the charge transfer direction always reverses as the clusters size increasing except the PdSi_n cluster. Besides, the hybridization mainly happens between s-p-d orbits. (authors)