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

Donald W. BrennerDepartment of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695-7907, USAOlga ShenderovaDepartment of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695-7907, USAJudith A. HarrisonDepartment of Chemistry, United States Naval Academy, Annapolis, MD 21402, USASteven J. StuartDepartment of Chemistry, Clemson University, Clemson, SC 29634-0973, USABoris NiDepartment of Materials Science and Engineering, University of Florida, Gainesville, FL 32611-6400, USASusan B. SinnottDepartment of Materials Science and Engineering, University of Florida, Gainesville, FL 32611-6400, USA

2002en

ABI

Annotatsiya

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.

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DOI: 10.1088/0953-8984/14/4/312

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