• 文献标题:   Buckled circular monolayer graphene: a graphene nano-bowl
  • 文献类型:   Article
  • 作  者:   NEEKAMAL M, PEETERS FM
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984 EI 1361-648X
  • 通讯作者地址:   Shahid Rajaee Teacher Training Univ
  • 被引频次:   25
  • DOI:   10.1088/0953-8984/23/4/045002
  • 出版年:   2011

▎ 摘  要

We investigate the stability of circular monolayer graphene subjected to a radial load using non-equilibrium molecular dynamics simulations. When monolayer graphene is radially stressed, after some small circular strain (similar to 0.4%) it buckles and bends into a new bowl-like shape. Young's modulus is calculated from the linear relation between stress and strain before the buckling threshold, which is in agreement with experimental results. The prediction of elasticity theory for the buckling threshold of a radially stressed plate is presented and its results are compared to the one of our atomistic simulation. The Jarzynski equality is used to estimate the difference between the free energy of the non-compressed states and the buckled states. From a calculation of the free energy we obtain the optimum radius for which the system feels the minimum boundary stress.