title: Molecular dynamics simulations of dimer opening on a diamond {001}(2x1) surface.
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}(2x1) 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.
authors.forename: B J
authors.initials: BJ
authors.lastname: Garrison
authors.forename: E J
authors.initials: EJ
authors.lastname: Dawnkaski
authors.forename: D
authors.initials: D
authors.lastname: Srivastava
authors.forename: D W
authors.initials: DW
authors.lastname: Brenner