• 文献标题:   A molecular dynamics investigation of buckling behaviour of hydrogenated graphene
  • 文献类型:   Article
  • 作  者:   MONTAZERI A, EBRAHIMI S, RAFIITABAR H
  • 作者关键词:   buckling, molecular dynamics simulation, graphene nanoribbon, hydrogen adsorption
  • 出版物名称:   MOLECULAR SIMULATION
  • ISSN:   0892-7022 EI 1029-0435
  • 通讯作者地址:   Shahid Beheshti Univ Med Sci
  • 被引频次:   13
  • DOI:   10.1080/08927022.2014.968849
  • 出版年:   2015

▎ 摘  要

Molecular dynamics simulations have been performed to characterise the stability behaviour of graphene nanoribbons having different hydrogen coverage, subject to a uniaxial compressive load. The temperature is set at a very low value to circumvent the contribution of thermal agitations. The results show that hydrogen coverage promotes to a rapid drop in the strain of buckling onset due to the effects of easy rotation of newly unsupported sp(3) bonds. Furthermore, we have also found a critical value of the hydrogen adsorption above which the declining trend in the stability behaviour of hydrogenated graphene nanoribbons is reversed.