• 文献标题:   Intrinsic buckling strength of graphene: First-principles density functional theory calculations
  • 文献类型:   Article
  • 作  者:   KUMAR S, HEMBRAM KPSS, WAGHMARE UV
  • 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:   Jawaharlal Nehru Ctr Adv Sci Res
  • 被引频次:   24
  • DOI:   10.1103/PhysRevB.82.115411
  • 出版年:   2010

▎ 摘  要

How graphene, an atomically thin two-dimensional crystal, explores the third spatial dimension by buckling under compression is not yet understood. Knowledge of graphene's buckling strength, the load at which it transforms from planar to buckled form, is a key to ensure mechanical stability of graphene-based nanoelectronic and nanocomposite devices. Here, we establish using first-principles theoretical analysis that graphene has an intrinsic rigidity against buckling, and it manifests in a weakly linear component in the dispersion of graphene's flexural acoustic mode, which is believed to be quadratic. Contrary to the expectation from the elastic plate theory, we predict within continuum analysis that a graphene monolayer of macroscopic size buckles at a nonzero critical compressive strain at T=0 K, and demonstrate it numerically from first principles. The origin of this rigidity is traced to the coupling between structural and electronic degrees of freedom arising from curvature-induced overlap between pi orbitals in graphene.