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An empirical many-body potential-energy expression is developed for hydrocarbons that can model intramolecular chemical bonding in a variety of small hydrocarbon molecules as well as graphite and diamond lattices. The potential function is based on Tersoff's covalent-bonding formalism with additional terms that correct for an inherent overbinding of radicals and that include nonlocal effects. Atomization energies for a wide range of hydrocarbon molecules predicted by the potential compare well to experimental values. The potential correctly predicts that the -bonded chain reconstruction is the most stable reconstruction on the diamond 111 surface, and that hydrogen adsorption on a bulk-terminated surface is more stable than the reconstruction. Predicted energetics for the dimer reconstructed diamond 100 surface as well as hydrogen abstraction and chemisorption of small molecules on the diamond 111 surface are also given. The potential function is short ranged and quickly evaluated so it should be very useful for large-scale molecular-dynamics simulations of reacting hydrocarbon molecules.
Donald W. Brenner (Thu,) studied this question.