O2 diffusion in SiO2: Triplet versus singlet

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

Resultado de la investigación: Article

Resumen

We address the diffusion of the oxygen molecule in SiO2, using first-principles spin-polarized total-energy calculations. We find that the potential energy surfaces for the singlet and triplet states are very different in certain regions, and that the O2 molecule preserves its spin-triplet ground state not only at its most stable interstitial position inside the solid but also throughout its diffusion pathway. Therefore, the singlet state is not a good approximation to describe the behavior of O2 inside SiO2, and spin-polarization effects are fundamental to understand the properties of this system.

Idioma originalEnglish
Páginas (desde-hasta)155901-155901-4
PublicaciónPhysical Review Letters
Volumen87
N.º15
DOI
EstadoPublished - 8 oct 2001

Huella dactilar

atomic energy levels
molecules
interstitials
potential energy
ground state
oxygen
polarization
approximation
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Citar esto

Orellana, W. ; Da Silva, Antônio J.R. ; Fazzio, A. / O2 diffusion in SiO2 : Triplet versus singlet. En: Physical Review Letters. 2001 ; Vol. 87, N.º 15. pp. 155901-155901-4.
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O2 diffusion in SiO2 : Triplet versus singlet. / Orellana, W.; Da Silva, Antônio J.R.; Fazzio, A.

En: Physical Review Letters, Vol. 87, N.º 15, 08.10.2001, p. 155901-155901-4.

Resultado de la investigación: Article

TY - JOUR

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T2 - Triplet versus singlet

AU - Orellana, W.

AU - Da Silva, Antônio J.R.

AU - Fazzio, A.

PY - 2001/10/8

Y1 - 2001/10/8

N2 - We address the diffusion of the oxygen molecule in SiO2, using first-principles spin-polarized total-energy calculations. We find that the potential energy surfaces for the singlet and triplet states are very different in certain regions, and that the O2 molecule preserves its spin-triplet ground state not only at its most stable interstitial position inside the solid but also throughout its diffusion pathway. Therefore, the singlet state is not a good approximation to describe the behavior of O2 inside SiO2, and spin-polarization effects are fundamental to understand the properties of this system.

AB - We address the diffusion of the oxygen molecule in SiO2, using first-principles spin-polarized total-energy calculations. We find that the potential energy surfaces for the singlet and triplet states are very different in certain regions, and that the O2 molecule preserves its spin-triplet ground state not only at its most stable interstitial position inside the solid but also throughout its diffusion pathway. Therefore, the singlet state is not a good approximation to describe the behavior of O2 inside SiO2, and spin-polarization effects are fundamental to understand the properties of this system.

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DO - 10.1103/PhysRevLett.87.155901

M3 - Article

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JO - Physical Review Letters

JF - Physical Review Letters

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