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

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dc.creatorMiyazaki, Takehide
dc.creatorHiura, Hidefumi
dc.creatorKanayama, Toshihiko
dc.date2002-08-12
dc.date.accessioned2026-07-07T02:46:48Z
dc.date.available2026-07-07T02:46:48Z
dc.descriptionWe 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.
dc.descriptionPresented at the 26-th International Conference on the Physics of Semiconductors (ICPS26) on Aug. 1, 2002 (Edinburgh, UK)
dc.identifierhttps://arxiv.org/abs/cond-mat/0208217
dc.identifierhttp://arxiv.org/abs/cond-mat/0208217
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/19772
dc.subjectMaterials Science
dc.titleTheoretical study of metal-encapsulating Si cage clusters: Revealing the nature of their peculiar geometries
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