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

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

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

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

Exact Sciences School

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

Abstract

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 language	English
Article number	016103
Pages (from-to)	016103/1-016103/4
Journal	Physical Review Letters
Volume	90
Issue number	1
Publication status	Published - 10 Jan 2003

ASJC Scopus subject areas

General Physics and Astronomy

Cite this

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title = "Oxidation at the Si/SiO2 interface: Influence of the spin degree of freedom",

abstract = "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.",

author = "W. Orellana and {Da Silva}, {Ant{\^o}nio J.R.} and A. Fazzio",

note = "Funding Information: This work was supported by CNPq and FAPESP. We also thank the CENAPAD-SP for computer time.",

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AU - Orellana, W.

AU - Da Silva, Antônio J.R.

AU - Fazzio, A.

N1 - Funding Information: This work was supported by CNPq and FAPESP. We also thank the CENAPAD-SP for computer time.

PY - 2003/1/10

Y1 - 2003/1/10

N2 - 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.

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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ER -

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

Abstract

ASJC Scopus subject areas

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