• 文献标题:   Tight-binding theory of graphene bending
  • 文献类型:   Article
  • 作  者:   NIKIFOROV I, DONTSOVA E, JAMES RD, DUMITRICA T
  • 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:   Univ Minnesota
  • 被引频次:   19
  • DOI:   10.1103/PhysRevB.89.155437
  • 出版年:   2014

▎ 摘  要

We model bent graphene as a large-radius (> 1 nm) single-walled carbon nanotube in order to uncover the origin of its bending rigidity. An analytic formula based on the Huckel molecular orbital theory connects the finite resistance to bending directly to the curvature-induced torsional misalignment of the pi orbitals no longer of pure p character. The analytical predictions are supported by direct density functional theory-based tight-binding objective molecular dynamics calculations. Our tight-binding theory also gives useful insight into modeling graphene bending with continuum plate mechanics and classical interatomic potentials.