Encapsulation of halide anions in perhydrogenated silicon fullerene: X -@Si20H20 (X = F, Cl, Br, I)

Fabio Pichierri, Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

We report the results of a density functional study of the encapsulation of halide anions into the dodecahedral cage of the perhydrogenated silicon fullerene Si20H20. The HOMO-LUMO energy gap of the endohedral complexes X-@Si20H20 (X = F, Cl, Br, I) is only ∼0.5 eV larger than that computed for the empty fullerene. The amount of charge that is being transferred from the encapsulated anion to the fullerene increases from F- (∼10%) to I- (>70%). Only the encapsulation of Br- does not alter the cage thus indicating that this spherical anion might be employed in the anion-templated synthesis of the elusive Si20H20 cluster.

Original languageEnglish
Pages (from-to)341-344
Number of pages4
JournalChemical Physics Letters
Volume406
Issue number4-6
DOIs
Publication statusPublished - 2005 May 2

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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