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“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 12761
School of Nano Science
  Title:   Molecular dynamics study of a new mechanism for ripple formation on graphene nanoribbons at very low temperatures based on H2 physisorption
  Author(s): 
1 . Sa"adollah Ebrahimi
2 . Abbas Montazeri
3 . Hashem Rafii Tabar
  Status:   Published
  Journal: Solid State Commun.
  No.:  April 2013
  Vol.:  159
  Year:  2013
  Pages:   84-87
  Publisher(s):   2013 Elsevier Ltd.
  Supported by:  IPM
  Abstract:
Hydrogen adsorption on graphene sheets is a promising new area of research. The physical interactions between adsorbed molecules and the graphene surface could drastically influence the morphology of the graphene sheet, producing a rippled structure even at very low temperatures when the contribution of thermal agitations is quite negligible. We have employed a series of very accurate molecular dynamics (MD) simulations to reveal the effect of H2 molecules adsorption on graphene nanoribbons (GNRs). To this end, the dependence of the degree of ripple-type distortion of the surface on the H2 coverage is examined. Furthermore, we have also considered the connection between the critical value of the H2 adsorption and the maximum induced deformation on the graphene structure. Overall, our findings provide crucial information for the performance of hydrogenated graphene, especially at very low temperatures.

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