Topological and bonding defects in vitreous silica surfaces

B. P. Feuston, Steve Garofalini

Research output: Contribution to journalArticle

121 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 languageEnglish
Pages (from-to)564-570
Number of pages7
JournalJournal of Chemical Physics
Volume91
Issue number1
Publication statusPublished - 1989

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Fused silica
Oxygen
silicon dioxide
Defects
rings
defects
oxygen
Surface relaxation
Silicon
Model structures
tetrahedrons
Silicon Dioxide
Molecular dynamics
Raman scattering
Association reactions
Boundary conditions
Raman spectra
boundary conditions
molecular dynamics
Atoms

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Topological and bonding defects in vitreous silica surfaces. / Feuston, B. P.; Garofalini, Steve.

In: Journal of Chemical Physics, Vol. 91, No. 1, 1989, p. 564-570.

Research output: Contribution to journalArticle

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