Molecular dynamics simulations of dimer opening on a diamond {001}(2×1) surface

Barbara Jane Garrison, Eric J. Dawnkaski, Deepak Srivastava, Donald W. Brenner

Research output: Contribution to journalArticle

176 Citations (Scopus)

Abstract

Computer simulations of hydrocarbon and related molecules using empirical force fields have become important tools for studying a number of biological and related processes at the atomic scale. Traditional force fields, however, cannot be used to simulate dynamic chemical reactivity that involves changes in atomic hybridization. Application of a many-body potential function allows such reactivity to occur in a computer simulation. Simulations of the reaction of small hydrocarbon molecules adsorbed on a reconstructed diamond {001}(2×1) surface suggest that these hydrocarbons are highly reactive species and that initial stages of diamond growth proceed through a dimer-opening mechanism. Rates estimated from transition state theory of two interconversions between states where the dimer is open and closed are given.

Original languageEnglish (US)
Pages (from-to)835-838
Number of pages4
JournalScience
Volume255
Issue number5046
DOIs
StatePublished - Jan 1 1992

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Diamond
Molecular Dynamics Simulation
Hydrocarbons
Computer Simulation
Biological Phenomena
Growth

All Science Journal Classification (ASJC) codes

  • General

Cite this

Garrison, B. J., Dawnkaski, E. J., Srivastava, D., & Brenner, D. W. (1992). Molecular dynamics simulations of dimer opening on a diamond {001}(2×1) surface. Science, 255(5046), 835-838. https://doi.org/10.1126/science.255.5046.835
Garrison, Barbara Jane ; Dawnkaski, Eric J. ; Srivastava, Deepak ; Brenner, Donald W. / Molecular dynamics simulations of dimer opening on a diamond {001}(2×1) surface. In: Science. 1992 ; Vol. 255, No. 5046. pp. 835-838.
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Garrison, BJ, Dawnkaski, EJ, Srivastava, D & Brenner, DW 1992, 'Molecular dynamics simulations of dimer opening on a diamond {001}(2×1) surface', Science, vol. 255, no. 5046, pp. 835-838. https://doi.org/10.1126/science.255.5046.835

Molecular dynamics simulations of dimer opening on a diamond {001}(2×1) surface. / Garrison, Barbara Jane; Dawnkaski, Eric J.; Srivastava, Deepak; Brenner, Donald W.

In: Science, Vol. 255, No. 5046, 01.01.1992, p. 835-838.

Research output: Contribution to journalArticle

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