PMID: 12786032Jun 6, 2003Paper

Electronic structure of oxygen dangling bond in glassy SiO2: the role of hyperconjugation

Physical Review Letters
Takenobu SuzukiHideo Hosono

Abstract

The electronic structure and the nature of optical transitions in oxygen dangling bond in silica glass, the nonbridging oxygen hole center (NBOHC), were calculated. The calculation reproduced well the peak positions and oscillator strengths of the well-known optical absorption bands at 2.0 and 4.8 eV, and of the recently discovered absorption band at 6.8 eV. The 2.0 eV band was attributed to transition from the sigma bond between Si and dangling oxygen to nonbonding pi orbital on the dangling oxygen. The uniquely small electron-phonon coupling associated with the 2.0 eV transition is explained by stabilization of Si-O bond in the excited state by hyperconjugation effects.

References

Dec 1, 1995·Physical Review. B, Condensed Matter·L SkujaK Tanimura

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Citations

Mar 23, 2012·Microscopy and Microanalysis : the Official Journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada·Valery M MashinskyEvgeny M Dianov
Sep 20, 2008·Chemical Communications : Chem Comm·Said Hamad, Stefan T Bromley
Mar 12, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·L Vaccaro, M Cannas
Oct 13, 2007·Physical Review Letters·Livia GiordanoAlexander L Shluger
May 6, 2014·Journal of Chemical Theory and Computation·Enrico BerardoMartijn A Zwijnenburg
Aug 4, 2006·The Journal of Physical Chemistry. B·Dongju Zhang, R Q Zhang

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