O2 diffusion in SiO2: Triplet versus singlet

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

Resultado de la investigación: Contribución a una revistaArtículo

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 originalInglés
Páginas (desde-hasta)155901-155901-4
PublicaciónPhysical Review Letters
Volumen87
N.º15
DOI
EstadoPublicada - 8 oct 2001

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)

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