Molecular dynamics simulations of the effect of adsorption on SiO 2 surfaces

D. C. Athanasopoulos, Steve Garofalini

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

Molecular dynamics computer simulations were used to study the adsorption of model Pt on silica and the effect of this adsorption on the structure of the silica surface. Silica glass and amorphized crystalline surfaces were used as the silica substrates. Results showed a 5-6 Å thick adsorbate/substrate interface and an approximately 1 Å compression of the substrate surface caused by the presence of the adsorbate film. A significant decrease in the Si-O-Si bond-angle distribution was observed as a result of the adsorption. The shift to smaller bond angles was caused by a distortion of the siloxane bonds in five- and six-membered rings rather than the formation of small sized rings. The smaller bond angles indicate that more reactive sites may exist in the surface.

Original languageEnglish
Pages (from-to)3775-3780
Number of pages6
JournalJournal of Chemical Physics
Volume97
Issue number5
Publication statusPublished - 1992

Fingerprint

Molecular dynamics
Silicon Dioxide
molecular dynamics
Adsorption
adsorption
Computer simulation
Adsorbates
silicon dioxide
Substrates
simulation
Siloxanes
rings
siloxanes
silica glass
Fused silica
Compaction
computerized simulation
Crystalline materials
shift

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics simulations of the effect of adsorption on SiO 2 surfaces. / Athanasopoulos, D. C.; Garofalini, Steve.

In: Journal of Chemical Physics, Vol. 97, No. 5, 1992, p. 3775-3780.

Research output: Contribution to journalArticle

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