Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
Abstract
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 π-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.
- Publication:
-
Physical Review B
- Pub Date:
- November 1990
- DOI:
- 10.1103/PhysRevB.42.9458
- Bibcode:
- 1990PhRvB..42.9458B
- Keywords:
-
- 81.15.Gh;
- 61.50.Lt;
- Chemical vapor deposition;
- Crystal binding;
- cohesive energy