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

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

Resultado de la investigación: Article

29 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
PublicaciónPhysical Review Letters
Volumen90
N.º1
EstadoPublished - 10 ene 2003

Huella dactilar

degrees of freedom
oxidation
confining
interstitials
valence
ground state
shift
polarization
molecules
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Citar esto

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Oxidation at the Si/SiO2 interface : Influence of the spin degree of freedom. / Orellana, W.; Da Silva, Antônio J R; Fazzio, A.

En: Physical Review Letters, Vol. 90, N.º 1, 10.01.2003.

Resultado de la investigación: Article

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AU - Da Silva, Antônio J R

AU - Fazzio, A.

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AB - 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.

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