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

Volume: 14, Issue: 4, Pages: 783 - 802
Published: Jan 18, 2002
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...
Paper Details
Title
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
Published Date
Jan 18, 2002
Volume
14
Issue
4
Pages
783 - 802
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