• 文献标题:   Elastic properties of graphene flakes: Boundary effects and lattice vibrations
  • 文献类型:   Article
  • 作  者:   BERA S, ARNOLD A, EVERS F, NARAYANAN R, WOLFLE P
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Karlsruhe Inst Technol
  • 被引频次:   19
  • DOI:   10.1103/PhysRevB.82.195445
  • 出版年:   2010

▎ 摘  要

We present a phenomenological theory together with explicit calculations of the electronic ground-state energy, the surface contribution, and the elastic constants ("Lame parameters," i.e., Poisson ratio, Young's modulus) of graphene flakes on the level of the density-functional theory employing different standard functionals. We observe that the Lame parameters in small flakes can differ from the bulk values by 30% for hydrogenated zigzag edges. The change results from the edge of the flake that compresses the interior. When including the vibrational zero-point motion, we detect a decrease in the bending rigidity, kappa, by similar to 26%. The vibrational frequencies flow with growing N due to the release of the edge-induced compression. We calculate the corresponding Gruneisen parameters and find good agreement with previous authors.