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

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...

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Bibliographic Details
Published in:Physical review letters 2005-09, Vol.95 (13), p.137401.1-137401.4, Article 137401
Main Authors: UMARI, P, PASQUARELLO, Alfredo
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Disordered solids
Exact sciences and technology
Glasses
Physics
Structure of solids and liquids
crystallography
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Summary: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 11B NMR spectra, and find overall good agreement with corresponding experimental data. From the analysis of Raman and 11B NMR spectra, we yield consistently for both probes a fraction f of approximately 0.75. This result indicates that the structure of vitreous boron oxide is largely dominated by boroxol rings.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.95.137401