By Wen-Dung Hsu1, SeongJun Heo1, jing xu1, Susan Sinnott1

1. University of Florida

Reactive Empirical Bond-Order (REBO) potential is a many-body expression optimized for modeling covalently bonded materials, such as carbon and silicon, in large-scale atomistic simulations

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Version 1.1w - published on 17 Mar 2015

doi:10.4231/D34B2X58V cite this

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In classical MD simulation, Newton's equations of motion are integrated numerically. The REBO-MD code uses a third order Nordsieck predictor corrector algorism. Short range interaction forces are calculated using the reactive empirical bond order (REBO) potential. Unlike molecular mechanics models, this potential can predict new bond formation and bond breaking. Therefore it is very suitable for simulation of polyatomic ion deposition and surface modification. It has been successfully used to obtain insight into various processes such as molecular-surface collisions, cluster-surface impacts, and the chemical vapor deposition of diamond. Long-range van der Waals interactions are also included through a Lennard-Jones potential that is active only at a distances greater than the covalent bond length.

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Researchers should cite this work as follows:

  • D.W. Brenner, O.A. Shendervova, J.A. Harrison, S.J. Stuart, B. Ni and S.B. Sinnott, Journal of Physics-Condensed Matter 14(4), 783 (2002)
  • I.K. Jang and S.B. Sinnott, Journal of Physical Chemistry B 108(49), 18993 (2004)
  • K.H. Lee and S.B. Sinnott, Nano Letters 5(4), 793 (2005)
  • Wen-Dung Hsu, SeongJun Heo, jing xu, Susan Sinnott (2015), "REBO," (DOI: 10.21981/D34B2X58V).

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