Tersoff-Type Potentials for Carbon, Hydrogen and Oxygen

Abstract

AbstractThe 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.