Abstract
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.
Original language | English |
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Article number | 205441 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 81 |
Issue number | 20 |
DOIs | |
State | Published - May 27 2010 |
Externally published | Yes |