Molecular Dynamics Simulations of Dimer Opening on a Diamond {001}(2x1) Surface
BARBARA J. GARRISON 1,
ERIC J. DAWNKASKI 1,
DEEPAK SRIVASTAVA 1, and
DONALD W. BRENNER 2
1 152 Davey Laboratory, Department of Chemistry, Pennsylvania State University, University Park, PA 16802
2 Code 6179, Naval Research Laboratory, Washington, DC 20375
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.
Submitted on October 21, 1991
Accepted on December 3, 1991
