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Theoretical study of metal-encapsulating Si cage clusters: Revealing the nature of their peculiar geometries

Takehide Miyazaki·Hidefumi Hiura·Toshihiko Kanayama
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Abstract

We present a density-functional (DF) study of structures of Si cage clusters that encapsulate metal atoms. As a prototypical example, the case of WSi$_{n}$ clusters is shown. To obtain the low-energy clusters in efficient and unbiased ways, genetic-like geometry updates have been performed for generating inputs for subsequent local optimizations within DF calculations. Well-defined cages occur for a certain range of $n$. Such cages are modelled as simple 3-polytopes where the numbers of their inner diagonals close to the metal atom are maximized.

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Takehide Miyazaki, Hidefumi Hiura, Toshihiko Kanayama. 2002-08-12. Theoretical study of metal-encapsulating Si cage clusters: Revealing the nature of their peculiar geometries. https://arxiv.org/abs/cond-mat/0208217

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