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

TLDR

The paper presents a second‑generation empirical bond‑order potential for solid carbon and hydrocarbons. The potential enables covalent bond breaking and formation with hybridization changes in a classical framework and incorporates improved analytic functions and an expanded database compared to earlier versions. The revised potential yields markedly improved predictions of bond energies, lengths, force constants, and material properties such as elasticity, defect, and surface energies for diamond. Citation: Rev.

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.