Exohedral functionalization of the icosahedral cluster Si 20H20: A density functional theory study

Fabio Pichierri, Vijay Kumar, Yoshiyuki Kawazoe

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25 Citations (Scopus)


We report results of density functional theory calculations on three derivatives of the recently predicted hydrogenated silicon fullerene cluster Si20H20 using the B3PW91 hybrid exchange-correlation functional with the 6-311+G(d) basis set. The cluster has been exohedrally functionalized by replacing one of its H atoms with -CH2OH, -COOH, and -CONH2. The resulting functionalized clusters have nearly the same HOMO-LUMO gaps as that of the perhydrogenated silicon fullerene leading to the possibility of developing new silicon fullerene-based molecules for medico-biological applications. The deprotonated Si20H 19(COO-) cluster displays a very large permanent dipole moment along with a strongly localized HOMO on its carboxyl group.

Original languageEnglish
Pages (from-to)544-548
Number of pages5
JournalChemical Physics Letters
Issue number5-6
Publication statusPublished - 2004 Jan 15

ASJC Scopus subject areas

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

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