A molecular dynamics investigation of buckling behaviour of hydrogenated graphene

A Montazeri and S Ebrahimi and H Rafii-Tabar, MOLECULAR SIMULATION, 41, 1212-1218 (2015).

DOI: 10.1080/08927022.2014.968849

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.

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