Geometries and electronic structures of phosphorous-doped silicon fullerenes: A DFT study

Fabio Pichierri, Vijay Kumar

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Using density functional theory (DFT) calculations, we investigate the specie obtained from the stepwise on-cage P-doping of the silicon fullerene Si20H20. It is found that P-doping decreases the HOMO-LUMO energy gap of the fullerene and could be used to tailor its optical properties. Pairing of P atoms within the fullerene's cage is not favored owing to the repulsion between the phosphorous lone-pairs and the preference for Si-P bond formation. Replacing all the SiH moieties with P affords the dodecahedral P20 fullerene. The fully oxidized P20O20 species is characterized by exceptionally high ionization potential (10.73 eV) and large electron affinity (6.71 eV).

Original languageEnglish
Pages (from-to)71-76
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
Publication statusPublished - 2009 Apr 30


  • DFT
  • Molecular clusters
  • Quantum chemistry
  • Silicon and phosphorous fullerenes

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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