Topological and bonding defects in vitreous silica surfaces

B. P. Feuston; S. H. Garofalini

doi:10.1063/1.457440

Topological and bonding defects in vitreous silica surfaces

B. P. Feuston, S. H. Garofalini

Rutgers University

Research output: Contribution to journal › Article › peer-review

127 Citations (Scopus)

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 language	English
Pages (from-to)	564-570
Number of pages	7
Journal	The Journal of Chemical Physics
Volume	91
Issue number	1
DOIs	https://doi.org/10.1063/1.457440
Publication status	Published - Jan 1 1989

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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