Oxidation at the Si/SiO2 interface: Influence of the spin degree of freedom

W. Orellana, Antônio J.R. Da Silva, A. Fazzio

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)


Ab initio model calculations were performed to study the reaction of an O2 molecule with a Si-Si bond in a suboxidized region. In all calculations, a split-valence double-zeta basis set with polarization function with a confining energy shift of 0.2 eV was employed. Results show that the fact that the interstitial O2 has a triplet ground state, plus the low probability for a triplet-singlet exchange, leads to a situation where the O-O bond is naturally broken.

Original languageEnglish
Article number016103
Pages (from-to)016103/1-016103/4
JournalPhysical Review Letters
Issue number1
Publication statusPublished - 10 Jan 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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