Theoretical investigation on the structural and electronic properties of M2 and Si20 (M=Ti, Zr, Hf) clusters

The geometric and electronic properties of M2 and Si20 (M=Ti, Zr, Hf) clusters have been investigated by the density functional theory (DFT) with relativistic effective core potential (RECP). We present theoretical evidences that the dodecahedron fullerene cage Si20 can be fully stabilized by encapsulating a metal dimmer, the calculations show that the stability of the silicon cage has been enhanced by doped with metal atoms. Considering those natural charges of clusters, it reflects the unexpected reversal of the direction of electron transfer from the silicon cage to metal atoms (Ti, Zr, Hf). (authors)