DOI: 10.1063/1.2940329. Analytical carbon-oxygen reactive potential

Analytical carbon-oxygen reactive potential

10.1063/1.2940329

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Kutana, A., & Giapis, K. P. (2008). Analytical carbon-oxygen reactive potential. The Journal of Chemical Physics, 128(23).

Authors 2

A. Kutana (first)
K. P. Giapis (additional)

References 27 Referenced 5

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Dates

Type	When
Created	17 years, 2 months ago (June 19, 2008, 7:54 p.m.)
Deposited	2 years, 2 months ago (June 19, 2023, 10:58 p.m.)
Indexed	1 month ago (July 30, 2025, 6:50 a.m.)
Issued	17 years, 2 months ago (June 19, 2008)
Published	17 years, 2 months ago (June 19, 2008)
Published Online	17 years, 2 months ago (June 19, 2008)
Published Print	17 years, 2 months ago (June 21, 2008)

Funders 0

None

BibTeX

@article{Kutana_2008, title={Analytical carbon-oxygen reactive potential}, volume={128}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2940329}, DOI={10.1063/1.2940329}, number={23}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kutana, A. and Giapis, K. P.}, year={2008}, month=jun }

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