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“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 14075
School of Nano Science
  Title:   Molecular Dynamics Modeling of Buckling Behavior of Hydrogenated Graphyne
  Author(s): 
1.  Abbas Montazeri
2.  Sa Ebrahimi
3.  Ali Rajabpour
4.  Hashem Rafii Tabar
  Status:   Published
  Journal: NANO: Brief Repo. and Rev.
  No.:  7
  Vol.:  10
  Year:  2015
  Pages:   1550105(1-8)
  Publisher(s):   World Scientic Publishing Company
  Supported by:  IPM
  Abstract:
Molecular dynamics simulation is employed to explore the influence of hydrogen adsorption on the stability behavior of graphyne (GY) as a new allotrope of carbon. The strain for the onset of buckling is determined for pristine GY and the results are compared with those for perfect graphene nanoribbons under identical conditions. The results reveal that due to the presence of triple C-C bonds in the GY structure, which are harder to rotate and bend in compression compared to single bonds, the new allotrope is sti®er than graphene during buckling phenomenon. In addition, the e®ect of hydrogen adsorption on the stability behavior of GY is examined with di®erent H coverage in the range 0.50promotes a rapid buckling which is attributed to the conversion of the sti® in-plane carbon bonding in the GY structure to the out-of-plane bonding which is weaker and easier to bend in compression. Finally, a critical value of adsorption is found above in which such a trend is not observed.

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