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Tersoff-Type Potentials for Carbon, Hydrogen and Oxygen

Published online by Cambridge University Press:  28 February 2011

Donald W. Brenner
Donald W. Brenner*
Affiliation:
Code 6119, Naval Research Laboratory, Washington, DC 20375-5000
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Abstract

The application of Tersoff-type potentials are illustrated for examples from three distinct classes of chemical systems: a covalently-bonded solid (carbon), a gas-phase few-body reactive system (H3), and a molecular solid (oxygen). For carbon, the potential energy expression yields stable planar graphite layers as well as a stable diamond phase, both with correct densities and binding energies. The potential also predicts the π-bonded chain structure to be the energetically-preferred reconstruction on the {111} surface of diamond, in agreement with ab initio studies. For hydrogen the potential provides a quantitative description of accurate ab initio energies. The oxygen potential describes both the O2 and O3 molecules, and qualitatively describes intramolecular bonding in the condensed phase.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 59
Copyright
Copyright © Materials Research Society 1989

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References

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