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

Takehide Miyazaki·Hidefumi Hiura·Toshihiko Kanayama
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Abstract

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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Takehide Miyazaki, Hidefumi Hiura, Toshihiko Kanayama. 2001-08-09. Topology and Energetics of Metal-Encapsulating Si Fullerene-Like Cage Clusters. https://doi.org/10.1103/physrevb.66.121403

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