Topological and bonding defects in vitreous silica surfaces

B. P. Feuston, S. H. Garofalini

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Abstract

A model structure for an annealed silica surface was obtained through the molecular dynamics simulation technique employing three-body interaction potentials. Nonbridging oxygen and edge-sharing tetrahedra were found to form on the oxygen-terminated surface with three-coordinated silicon, three-coordinated oxygen, and three-membered rings just below the outermost atoms. Four-membered rings were also created in relatively large concentrations during the surface relaxation. When considering the effect of removing periodic boundary conditions along the z direction, the concentration of larger rings, relative to the bulk, remained unchanged throughout the ~ 11 Å simulated surface region. A strong physical association between three-membered rings and three-coordinated oxygen was found which may account for the D2 defect peak observed in Raman scattering.

Original languageEnglish
Pages (from-to)564-570
Number of pages7
JournalThe Journal of Chemical Physics
Volume91
Issue number1
DOIs
Publication statusPublished - Jan 1 1989

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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