Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films

Phys. Rev. B 42, 9458 – Published 15 November 1990
Donald W. Brenner

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.

DOI: http://dx.doi.org/10.1103/PhysRevB.42.9458

  • Received 3 July 1990
  • Published in the issue dated 15 November 1990

© 1990 The American Physical Society

Authors & Affiliations

Donald W. Brenner

  • Theoretical Chemistry Section, Code 6119, Naval Research Laboratory, Washington, D.C. 20375-5000

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