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A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
Open accessAbstract
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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Cited by
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Recent advances in graphene based polymer composites
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Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Bartók, A. P., Payne, M. C., Kondor, R., & Csányi, G. (2010) · Physical Review Letters · doi:10.1103/physrevlett.104.136403 · Cited by 3,242
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QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
Smidstrup, S., Markussen, T., Vancraeyveld, P., Wellendorff, J., Schneider, J., Gunst, T., Verstichel, B., Stradi, D., Khomyakov, P. A., Vej-Hansen, U. G., et al. (2020) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/ab4007 · Cited by 1,920
Metadata
- Authors
- Brenner, D. W., Shenderova, O. A., Harrison, J. A., Stuart, S. J., Ni, B., & Sinnott, S. B.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2002-01-18
- Volume
- 14
- Issue
- 4
- Pages
- 783-802
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2005944647
- Cited by
- 3,726
- References
- 0
- FWCI
- 37.83
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Brenner, D. W., Shenderova, O. A., Harrison, J. A., Stuart, S. J., Ni, B., & Sinnott, S. B. (2002). A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. Journal of Physics: Condensed Matter. https://doi.org/10.1088/0953-8984/14/4/312
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