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

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

Research output: Contribution to journalArticle

181 Scopus citations

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 - 1992

All Science Journal Classification (ASJC) codes

  • General

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