Topology and Energetics of Metal-Encapsulating Si Fullerene-Like Cage Clusters

Details Topology and Energetics of Metal-Encapsulating Si Fullerene-Like Cage Clusters Topology and Energetics of Metal-Encapsulating Si Fullerene-Like Cage Clusters

2001-07-27

arxiv.org/abs/cond-mat/0107564v2

Physics

Condensed Matter

Materials Science

9 pages, 2 figures

Scientific paper

10.1103/PhysRevB.66.121403

On the basis of a topological discussion as well as an {\it ab initio} calculation, we show that it is possible to construct a fullerene-like Si cage by doping of a transition metal atom. 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 fullerene-like Si cages studied is related to that of fullerenes themselves.

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