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 | Journal of Chemical Physics |
| Volume | 91 |
| Issue number | 1 |
| Publication status | Published - 1989 |
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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 journal › Article
}
TY - JOUR
T1 - Topological and bonding defects in vitreous silica surfaces
AU - Feuston, B. P.
AU - Garofalini, Steve
PY - 1989
Y1 - 1989
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=36549090829&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=36549090829&partnerID=8YFLogxK
M3 - Article
VL - 91
SP - 564
EP - 570
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 1
ER -