• 文献标题:   Vibrational properties of graphene nanoribbons by first-principles calculations
  • 文献类型:   Article
  • 作  者:   GILLEN R, MOHR M, THOMSEN C, MAULTZSCH J
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Tech Univ Berlin
  • 被引频次:   66
  • DOI:   10.1103/PhysRevB.80.155418
  • 出版年:   2009

▎ 摘  要

We investigated the vibrational properties of graphene nanoribbons by means of first-principles calculations on the basis of density-functional theory. We confirm that the phonon modes of graphene nanoribbons with armchair- and zigzag-type edges can be interpreted as fundamental oscillations and their overtones. These show a characteristic dependence on the nanoribbon width. Furthermore, we demonstrate that a mapping of the calculated Gamma-point phonon frequencies of nanoribbons onto the phonon dispersion of graphene corresponds to an "unfolding" of nanoribbons' Brillouin zone onto that of graphene. We consider the influence of spin states with respect to the phonon spectra of zigzag nanoribbons and provide comparisons of our results with past studies.