• 文献标题:   Theoretical study of the vibrational edge modes in graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   VANDESCUREN M, HERMET P, MEUNIER V, HENRARD L, LAMBIN P
  • 作者关键词:   carbon, density functional theory, electronic density of state, localised state, nanostructured material, phonon, raman spectra
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Fac Univ Notre Dame Paix
  • 被引频次:   59
  • DOI:   10.1103/PhysRevB.78.195401
  • 出版年:   2008

▎ 摘  要

We investigate the phonon normal modes in hydrogen-terminated graphene nanoribbons (GNRs) using the second-generation reactive empirical bond order (REBOII) potential and density-functional theory calculations. We show that specific modes, absent in pristine graphene and localized at the GNR edges, are intrinsic signatures of the vibrational density of states of the GNRs. Three particular modes are described in details: a transverse phonon mode related to armchair GNRs, a hydrogen out-of-plane mode present in both armchair and zigzag GNRs, and the Raman radial-breathing-like mode. The good agreement between the frequencies of selected edge modes obtained using REBOII and first-principles methods shows the reliability of this empirical potential for the calculation and the assignment of phonon modes in carbon nanostructures where carbon atoms present a sp(2) hybridization.