• 文献标题:   Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
  • 文献类型:   Article
  • 作  者:   LINDSAY L, BROIDO DA
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Boston Coll
  • 被引频次:   528
  • DOI:   10.1103/PhysRevB.81.205441
  • 出版年:   2010

▎ 摘  要

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.