A molecular dynamics investigation of buckling behaviour of hydrogenated graphene

作者：Montazeri A; Ebrahimi S; Rafii Tabar H^*

来源：Molecular Simulation, 2015, 41(14): 1212-1218.

DOI：10.1080/08927022.2014.968849

• buckling
• molecular dynamics simulation
• graphene nanoribbon
• hydrogen adsorption

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.

• 出版日期2015-9-22