Exohedral silicon fullerenes: Si N Pt N/2 (20≤N≤60)

Yong Pei, Yi Gao, X. C. Zeng

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

Using density functional theory method we show that hollow silicon fullerene cages, SiN (20≤N≤60), can be fully stabilized by exohedrally coated platinum atoms (PtN2), denoted as SiN PtN2. The exohedral coating PtN2 passivates the dangling bonds of the silicon cages, thereby making the silicon cages SiN to retain the symmetry and structure of homologous carbon fullerenes CN. In particular, the Ih symmetrical, 60-atom silicon buckminsterfullerene cage (Si60) can be fully stabilized by exohedrally coated 30 Pt atoms. Properties of SiN PtN2, such as the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap and relative stability of cage isomers, are calculated and compared with their carbon counterparts. It is found that the HOMO-LUMO gaps of SiN PtN2 are close to their carbon fullerene counterparts (CN). The trend in relative stability for exohedral fullerene isomers SiN PtN2 is similar to that for the homologous carbon fullerenes (CN). The exohedral Pt coating offers a possible molecular design towards stabilizing the silicon fullerene cages.

Original languageEnglish (US)
Article number044704
JournalJournal of Chemical Physics
Volume127
Issue number4
DOIs
StatePublished - Aug 7 2007

ASJC Scopus subject areas

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

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