Toshihiko Kanayama | Searcharxiv

arXiv2002

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

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.

cond-mat.mtrl-sci↗

arXiv2001

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

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.

cond-mat.mtrl-sci↗