Mechanical properties of hydrogen functionalized graphene: A molecular dynamics study

Molecular dynamics simulations have been performed to study the mechanical properties of hydrogen functionalized graphene. We find out that Young’s modulus and tensile strength of pristine graphene are in good agreement with experimental results. It is shown that hydrogen functionalization can considerably modify the mechanical properties of graphene. It is also found that the patterned orrandom hydrogen coverage have different effects on the mechanical properties of graphene. Using molecular dynamics simulation, we study the mechanical properties of hydrogen functionalized graphene under tension and shear deformations at constant room temperature. Young’s modulus and shear modulus, tensile and shear strengths and tensile and shear fracture strains are mechanical parameters that are calculated in order to investigate the mechanical properties of hydrogen functionalized graphene. Results show that in some cases, hydrogen coverage pattern is important independent of its coverage percentage. The underlying mechanisms were explained considering the difference between sp^2 and sp^3 hybridization.