O2 diffusion in SiO2: Triplet versus singlet

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

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Article number155901
Pages (from-to)155901-155901-4
JournalPhysical Review Letters
Volume87
Issue number15
DOIs
Publication statusPublished - 8 Oct 2001

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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