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

• Published in: Physical Review Letters, vol. 95, num. 13, p. 137401
• Publication date: 2005

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.

Reference

• CSEA-ARTICLE-2005-025
• doi:10.1103/PhysRevLett.95.137401
• View record in Web of Science

Record created on 2009-10-08, modified on 2017-05-12