Theoretical study of sila-adamantane

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14 Citations (Scopus)

Abstract

Density functional theory calculations have been carried out to characterize the ground-state electronic structure of the recently synthesized sila-adamantane cluster, Si14C24H72, which represents the smallest repeat unit of bulk silicon lattice [J. Fischer et al., Science 310 (2005) 825]. The computed HOMO-LUMO gap (∼4.5 eV) and ionization potential (∼6.4 eV) along with a negative value of the electron affinity indicate that the cluster is exceptionally stable against both oxidation and reduction. The chemical functionalization of this cluster (with -OH groups) and the encapsulation of small ions (Li+, Na+, and F-) into its Si10 cage have also been computationally explored.

Original languageEnglish
Pages (from-to)319-323
Number of pages5
JournalChemical Physics Letters
Volume421
Issue number4-6
DOIs
Publication statusPublished - 2006 Apr 15

ASJC Scopus subject areas

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

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