ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
plus_torsion.pdf (694.02 kB)
0/0

Atomistic potential for graphene and other sp2 carbon systems

preprint
submitted on 30.10.2017 and posted on 31.10.2017 by Zacharias G. Fthenakis, George Kalosakas, Georgios D. Chatzidakis, Costas Galiotis, Konstantinos Papagelis, Nektarios Lathiotakis
We introduce a torsional force field for sp2 carbon to augment an in-plane atomistic potential of a previous work (Kalosakas et al, J. Appl. Phys. 113, 134307 (2013)) so that it is applicable to out-of-plane deformations of graphene and related carbon materials. The introduced force field is fit to reproduce DFT 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 ZA and ZO modes of graphene’s phonon dispersion as well as all phonons with frequencies up to 1000 cm−1.

History

Topic

  • Computational chemistry and modeling

Email Address of Submitting Author

lathiot@eie.gr

Email Address(es) for Other Author(s)

fthenak@iesl.forth.gr georgek@upatras.gr gdchatzidakis@gmail.com kpapag@upatras.gr c.galiotis@iceht.forth.gr

Institution

Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation

Country

Greece

ORCID For Submitting Author

0000-0002-5589-7930

Declaration of Conflict of Interest

There is no conflict of interest

Exports

Read the published paper

in Physical Chemistry Chemical Physics

Logo branding

Exports