• 文献标题:   Quantum Manifestations of Graphene Edge Stress and Edge Instability: A First-Principles Study
  • 文献类型:   Article
  • 作  者:   HUANG B, LIU M, SU NH, WU J, DUAN WH, GU BL, LIU F
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW LETTERS
  • ISSN:   0031-9007
  • 通讯作者地址:   Tsinghua Univ
  • 被引频次:   189
  • DOI:   10.1103/PhysRevLett.102.166404
  • 出版年:   2009

▎ 摘  要

We have performed first-principles calculations of graphene edge stresses, which display two interesting quantum manifestations absent from the classical interpretation: the armchair edge stress oscillates with a nanoribbon width, and the zigzag edge stress is noticeably reduced by spin polarization. Such quantum stress effects in turn manifest in mechanical edge twisting and warping instability, showing features not captured by empirical potentials or continuum theory. Edge adsorption of H and Stone-Wales reconstruction are shown to provide alternative mechanisms in relieving the edge compression and hence to stabilize the planar edge structure.