Topology and energetics of metal-encapsulating Si fullerenelike cage clusters

Abstract

On the basis of a topological discussion as well as an ab initio calculation, we show that it is possible to construct a fullerenelike Si cage by doping a transition metal atom in the cage center. The cage is a simple 3-polytope which maximizes the number of its inner diagonals close to the metal atom. Our topological argument also reveals how closely the structure of the fullerenelike Si cages studied is related to that of fullerenes themselves.