Identification of Raman Defect Lines as Signatures of Ring Structures in Vitreous Silica

Alfredo Pasquarello and Roberto Car
Phys. Rev. Lett. 80, 5145 – Published 8 June 1998
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Abstract

By analyzing the vibrational eigenmodes of a model structure obtained previously by quantum molecular dynamics, the two sharp features appearing in the Raman spectrum of vitreous silica could conclusively be assigned to three- and four-membered ring structures embedded in the network. The projections of the eigenmodes onto oxygen breathing motions in these rings yield well defined peaks at frequencies in striking correspondence to the positions of the Raman lines. The good agreement between calculated and measured shifts upon isotopic substitution further confirms this assignment.

  • Received 5 February 1998

DOI:https://doi.org/10.1103/PhysRevLett.80.5145

©1998 American Physical Society

Authors & Affiliations

Alfredo Pasquarello and Roberto Car

  • Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, CH-1015 Lausanne, Switzerland
  • Department of Condensed Matter Physics, University of Geneva, CH-1211 Geneva, Switzerland

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Vol. 80, Iss. 23 — 8 June 1998

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