We have examined the commonly used Tersoff and Brenner empirical interatomic potentials in the context of the phonon dispersions in graphene. We have found a parameter set for each empirical potential that provides improved fits to some structural data and to the in-plane phonon-dispersion data for graphite. These optimized parameter sets yield values of the acoustic-phonon velocities that are in better agreement with measured data. They also provide lattice thermal conductivity values in single-walled carbon nanotubes and graphene that are considerably improved compared to those obtained from the original parameter sets.

• Received 3 March 2010

DOI:https://doi.org/10.1103/PhysRevB.81.205441