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 original | Inglés |
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Número de artículo | 155901 |
Páginas (desde-hasta) | 155901-155901-4 |
Publicación | Physical Review Letters |
Volumen | 87 |
N.º | 15 |
DOI | |
Estado | Publicada - 8 oct. 2001 |
Áreas temáticas de ASJC Scopus
- Física y astronomía (todo)