Artículo

A DFT study of dodecahedral beryllium silicide cage clusters

Fioressi, Silvina EthelIcon ; Bacelo, Daniel EnriqueIcon ; Binning, R. C.
Fecha de publicación: 06/2012
Editorial: Elsevier Science
Revista: Chemical Physics Letters
ISSN: 0009-2614
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

Density functional theory calculations have been conducted on 20- and 32-atom dodecahedral and facecapped dodecahedral cage clusters of beryllium and silicon. Stable Be24Si8, Be12Si8 and Be12Si20 cages are described, as is a stuffed cluster consisting of dodecahedral Si20 with an endohedral icosahedral Be12. Especial stability is associated with clusters in which faces are capped by silicon atoms, acting as electron donors to beryllium atoms.
Palabras clave: DFT , beryllium silicide , cage clusters
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/195756
URL: https://www.sciencedirect.com/science/article/abs/pii/S000926141200468X
DOI: http://dx.doi.org/10.1016/j.cplett.2012.04.002
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Citación
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Binning, R. C.; A DFT study of dodecahedral beryllium silicide cage clusters; Elsevier Science; Chemical Physics Letters; 537; 6-2012; 75-79
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