Stable C20-nSin heterofullerenes (n ≤ 8): A DFT approach

M. R. Momeni, F. A. Shakib

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Abstract

DFT calculations are applied to devise some stable C20-nSin heterofullerenes with n ≤ 8. Si atoms are doped at eight selected symmetric positions in such a way that all of them are completely isolated from each other. In contrast to previous reports, none of the computed heterofullerenes collapses to open cage structures. High charge transfer on the surfaces of our stable heterofullerenes provokes further investigations on their possible application for hydrogen storage.

Original languageEnglish (US)
Pages (from-to)137-141
Number of pages5
JournalChemical Physics Letters
Volume492
Issue number1-3
DOIs
StatePublished - May 26 2010

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