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Paper   IPM / Nano-Sciences / 13706
School of Nano Science
  Title:   A molecular dynamics investigation of buckling behaviour of hydrogenated graphene
1.  Abbas Montazeri
2.  Saadollah Ebrahimi
3.  Hashem Rafii Tabar
  Status:   Published
  Journal: Molecular Simulation
  No.:  14
  Vol.:  41
  Year:  2015
  Pages:   1212-1218
  Publisher(s):   Taylor & Francis
  Supported by:  IPM
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 sp3 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.

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