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Paper   IPM / Nano-Sciences / 15864
School of Nano Science
  Title:   Mechanical properties of graphene oxide: the impact of functional groups
1.  Mahdi Tavakol
2.  Abbas Montazeri
3.  Seyed Hamed Aboutalebi
4.  Reza Asgari
  Status:   Published
  Journal: Appl. Surf. Sci.
  Vol.:  525
  Year:  2020
  Pages:   146554
  Supported by:  IPM
Graphene oxide (GO), due to its cheaper cost can be used as a promising substitute of graphene in its proposed applications. In the current study, mechanical characteristics of these nanostructures are systematically studied through molecular dynamics (MD) simulation. For this purpose, several GO samples having different concentrations of the epoxide and hydroxyl functional groups are considered. The results reveal that increasing the concentration of the epoxide groups causes a noticeable deterioration in the mechanical characteristics of GO systems. This change is correlated with the increase of the ripples produced in its structure due to the epoxide group content of the system. Moreover, investigating the bond lengths in the system, it is concluded that the higher epoxide percentage leads to an increase in the length of a single and hybrid resonance bonds. This is enumerated as another reason for the weakening of the mechanical properties of GO samples. In addition, it demonstrates that high concentration of functional group can lead to a negative value of the Poisson's ratio. The amount of the hydroxyl groups has the same declining effect on the Young modulus. In a graphene system containing both the epoxide and hydroxyl functional groups, it is deduced that a higher percentage of the former can result in a higher residual strain because of the creation of more ripples within the system.

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