Si-O-Si bond-angle distribution in vitreous silica from first-principles {sup 29}Si NMR analysis
- Laboratoire de Mineralogie-Cristallographie de Paris, case 115, 4 place Jussieu, 75252 Paris, (France)
- Institut Romand de Recherche Numerique en Physique des Materiaux (IRRMA), Ecublens, CH-1015 Lausanne, (Switzerland)
- Department of Physics, University of California at Berkeley, Berkeley, California 94720 (United States)
The correlation between {sup 29}Si chemical shifts and Si-O-Si bond angles in SiO{sub 2} is determined within density-functional theory for the full range of angles present in vitreous silica. This relation closely reproduces measured shifts of crystalline polymorphs. The knowledge of the correlation allows us to reliably extract from the experimental NMR spectrum the mean (151 degree sign ) and the standard deviation (11 degree sign ) of the Si-O-Si angular distribution of vitreous silica. In particular, we show that the Mozzi-Warren Si-O-Si angular distribution is not consistent with the NMR data. This analysis illustrates the potential of our approach for structural determinations of silicate glasses. (c) 2000 The American Physical Society.
- OSTI ID:
- 20217470
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 62, Issue 8; Other Information: PBD: 15 Aug 2000; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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