A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons

Donald W. Brenner, Olga A. Shenderova, Judith A. Harrison, Steven J. Stuart, Boris Ni, Susan B. Sinnott

Research output: Contribution to journalArticlepeer-review

2971 Scopus citations

Abstract

A second-generation potential energy function for solid carbon and hydrocarbon molecules that is based on an empirical bond order formalism is presented. This potential allows for covalent bond breaking and forming with associated changes in atomic hybridization within a classical potential, producing a powerful method for modelling complex chemistry in large many-atom systems. This revised potential contains improved analytic functions and an extended database relative to an earlier version (Brenner D W 1990 Phys. Rev. B 42 9458). These lead to a significantly better description of bond energies, lengths, and force constants for hydrocarbon molecules, as well as elastic properties, interstitial defect energies, and surface energies for diamond.

Original languageEnglish (US)
Pages (from-to)783-802
Number of pages20
JournalJournal of Physics Condensed Matter
Volume14
Issue number4
DOIs
StatePublished - Feb 4 2002

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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