• 文献标题:   Phonons of graphene and graphitic materials derived from the empirical potential LCBOPII
  • 文献类型:   Article
  • 作  者:   KARSSEMEIJER LJ, FASOLINO A
  • 作者关键词:   phonon, graphene, graphite, force constant, lcbopii, bending rigidity
  • 出版物名称:   SURFACE SCIENCE
  • ISSN:   0039-6028 EI 1879-2758
  • 通讯作者地址:   Radboud Univ Nijmegen
  • 被引频次:   65
  • DOI:   10.1016/j.susc.2010.10.036
  • 出版年:   2011

▎ 摘  要

We present the interatomic force constants and phonon dispersions of graphite and graphene from the LCBOPII empirical bond order potential. We find a good agreement with experimental results, particularly in comparison to other bond order potentials. From the flexural mode we determine the bending rigidity of graphene to be 0.69 eV at zero temperature. We discuss the large increase of this constant with temperature and argue that derivation of force constants from experimental values should take this feature into account. We examine also other graphitic systems, including multilayer graphene for which we show that the splitting of the flexural mode can provide a tool for characterization. (C) 2010 Elsevier B.V. All rights reserved.