Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene

摘要

We have examined the commonly used Tersoff and Brenner empirical interatomicpotentials in the context of the phonon dispersions in graphene. We have founda parameter set for each empirical potential that provides improved fits tosome structural data and to the in-plane phonon dispersion data for graphite.These optimized parameter sets yield values of the acoustic phonon velocitiesthat are in better agreement with measured data. They also provide latticethermal conductivity values in single-walled carbon nanotubes that areconsiderably improved compared to those obtained from the original parametersets.