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  4. Si-O-Si bond-angle distribution in vitreous silica from first-principles Si-29 NMR analysis
 
research article

Si-O-Si bond-angle distribution in vitreous silica from first-principles Si-29 NMR analysis

Mauri, F.
•
Pasquarello, Alfredo  
•
Pfrommer, B. G.
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2000
Physical Review B

The correlation between Si-29 chemical shifts and Si-O-Si bond angles in SiO2 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 degrees) and the standard deviation (11 degrees) 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.

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Type
research article
DOI
10.1103/PhysRevB.62.R4786
Web of Science ID

WOS:000089003200005

Author(s)
Mauri, F.
Pasquarello, Alfredo  
Pfrommer, B. G.
Yoon, Y. G.
Louie, S. G.
Date Issued

2000

Published in
Physical Review B
Volume

62

Issue

8

Start page

R4786

End page

R4789

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43409
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