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.
|Journal||Physical Review Letters|
|Publication status||Published - 10 Jan 2003|
ASJC Scopus subject areas
- Physics and Astronomy(all)