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

Thumbnail Image

Date

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

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.
Presented at the 26-th International Conference on the Physics of Semiconductors (ICPS26) on Aug. 1, 2002 (Edinburgh, UK)

Keywords

Materials Science

Citation

URI

http://salesiana.dossiersoluciones.com/handle/123456789/19772

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0208217
 http://arxiv.org/abs/cond-mat/0208217

Collections

arXiv