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.
- Computational chemistry and modeling
Email Address(es) for Other Author(s)firstname.lastname@example.org
InstitutionTheoretical and Physical Chemistry Institute, National Hellenic Research Foundation
ORCID For Submitting Author0000-0002-5589-7930
Declaration of Conflict of InterestThere is no conflict of interest