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Analytical carbon-oxygen reactive potential

Kutana, A. and Giapis, K. P. (2008) Analytical carbon-oxygen reactive potential. Journal of Chemical Physics, 128 (23). Art. No. 234706. ISSN 0021-9606.

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We present a reactive empirical potential with environment-dependent bond strengths for the carbon-oxygen (CO) system. The distinct feature of the potential is the use of three adjustable parameters characterizing the bond: the strength, length, and force constant, rather than a single bond order parameter, as often employed in these types of potentials. The values of the parameters are calculated by fitting results obtained from density functional theory. The potential is tested in a simulation of oxidative unzipping of graphene sheets and carbon nanotubes. Previous higher-level theoretical predictions of graphene unzipping by adsorbed oxygen atoms are confirmed. Moreover, nanotubes with externally placed oxygen atoms are found to unzip much faster than flat graphene sheets.

Item Type:Article
Giapis, K. P.0000-0002-7393-298X
Additional Information:© 2008 American Institute of Physics. Received 22 January 2008; accepted 9 May 2008; published 19 June 2008. This material was based on work partially support by NSF Grant No. CTS-0613981.
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Subject Keywords:adsorbed layers, bond lengths, carbon nanotubes, density functional theory, oxygen
Issue or Number:23
Record Number:CaltechAUTHORS:KUTjcp08
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10956
Deposited By: Archive Administrator
Deposited On:20 Jun 2008
Last Modified:03 Oct 2019 00:14

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