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  4. Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra
 
research article

Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra

Umari, P.
•
Pasquarello, Alfredo  
2005
Physical Review Letters

We determine the fraction f of B atoms belonging to boroxol rings in vitreous boron oxide through a first-principles analysis. After generating a model structure of vitreous B2O3 by first-principles molecular dynamics, we address a large set of properties, including the neutron structure factor, the neutron density of vibrational states, the infrared spectra, the Raman spectra, and the B-11 NMR spectra, and find overall good agreement with corresponding experimental data. From the analysis of Raman and B-11 NMR spectra, we yield consistently for both probes a fraction f of similar to 0.75. This result indicates that the structure of vitreous boron oxide is largely dominated by boroxol rings.

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Type
research article
DOI
10.1103/PhysRevLett.95.137401
Web of Science ID

WOS:000232060100055

Author(s)
Umari, P.
Pasquarello, Alfredo  
Date Issued

2005

Published in
Physical Review Letters
Volume

95

Issue

13

Article Number

137401

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/20.500.14299/43500
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