A DFT study of dodecahedral beryllium silicide cage clusters

[Display omitted] ► DFT calculations have been conducted on cage clusters of beryllium and silicon. ► Stable Be24Si8, Be12Si8 and Be12Si20 cages are described. ► Especial stability is associated with clusters in which faces are capped by silicon atoms. Density functional theory calculations have bee...

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Bibliographic Details
Published in:Chemical physics letters 2012-06, Vol.537, p.75-79
Main Authors: Fioressi, Silvina, Bacelo, Daniel E., Binning, R.C.
Format: Article
Language:English
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Summary:[Display omitted] ► DFT calculations have been conducted on cage clusters of beryllium and silicon. ► Stable Be24Si8, Be12Si8 and Be12Si20 cages are described. ► Especial stability is associated with clusters in which faces are capped by silicon atoms. Density functional theory calculations have been conducted on 20- and 32-atom dodecahedral and face-capped 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.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2012.04.002