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 language | English (US) |
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Pages (from-to) | 835-838 |
Number of pages | 4 |
Journal | Science |
Volume | 255 |
Issue number | 5046 |
DOIs | |
State | Published - 1992 |
All Science Journal Classification (ASJC) codes
- General