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Atomistic potential for graphene and other sp2 carbon systems

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Abstract

We introduce a torsional force field for sp2 carbon to augment an in-plane atomistic potential of a previous work [G. Kalosakas et al., J. Appl. Phys., 2013, 113, 134307] so that it is applicable to out-of-plane deformations of graphene and related carbon materials. The introduced force field is fit to reproduce density-functional-theory calculation data of appropriately chosen structures. The aim is to create a force field that is as simple as possible so it can be efficient for large scale atomistic simulations of various sp2 carbon structures without significant loss of accuracy. We show that the complete proposed potential reproduces characteristic properties of fullerenes and carbon nanotubes. In addition, it reproduces very accurately the out-of-plane acoustic and optical modes of graphene's phonon dispersion as well as all phonons with frequencies up to 1000 cm−1.

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Publication details

The article was received on 16 Sep 2017, accepted on 06 Nov 2017 and first published on 07 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06362H
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Atomistic potential for graphene and other sp2 carbon systems

    Z. G. Fthenakis, G. Kalosakas, G. D. Chatzidakis, C. Galiotis, K. Papagelis and N. N. Lathiotakis, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP06362H

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