A structural analysis of the vitreous silica surface via a molecular dynamics computer simulation

S. M. Levine, S. H. Garofalini

Research output: Contribution to journalArticlepeer-review

53 Scopus citations


Molecular dynamics computer simulations were used to study surfaces of pure silica glass. The potentials used here were those previously established to model bulk silica and have been extended to study surface relaxation in a perfect vacuum. A large number of surfaces were made using different starting configurations; system sizes, and cooling procedures. Following "fracture," many broken bonds rearranged in response to the changes in the net forces in the surface region. After this reconstruction, the simulations showed the expected general features observed experimentally, such as a prevalence of oxygen atoms at the outermost surface, nonbridging oxygens, and strained siloxane bonds. Threefold silicons (similar to e′ centers) were initially present in the "fractured" surfaces but most often were incorporated into the network tetrahedrally after reconstruction. Other defects produced during the reconstruction were five coordinated silicons and more importantly, edge sharing tetrahedra, forming the strained siloxane bonds. Bond angles and bond lengths for each defect were determined, showing good agreement with previously published results as well as providing new information. Finally, estimations for silanol concentrations were made which compare well with experimentally determined coverages. The computer simulation technique used here adequately reproduces many of the structural and dynamic characteristics of silica glass surfaces.

Original languageEnglish (US)
Pages (from-to)2997-3002
Number of pages6
JournalThe Journal of Chemical Physics
Issue number5
StatePublished - 1987

All Science Journal Classification (ASJC) codes

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


Dive into the research topics of 'A structural analysis of the vitreous silica surface via a molecular dynamics computer simulation'. Together they form a unique fingerprint.

Cite this