Thickness and in-plane elasticity of graphane

The thickness and in-plane mechanical properties (Youngʼs, shear modulus, Poissonʼs ratios) of fully hydrogenated graphene (graphane) sheets are predicted using a molecular mechanics approach. The equilibrium lengths and bond angles distortions used for the graphane models are obtained from Density Functional Theory (DFT) simulations. Our models compare well with existing data on the uniaxial properties of graphane and graphene sheets from first principle and Molecular Dynamics (MD) simulations, highlight a special orthotropic mechanical behaviour for graphane, and identify thickness and shear stiffness values which are peculiar of hydrogenated graphene.

► Determination of the thickness for 100% hydrogenated graphene (graphane). ► Determination of mechanical in-plane special orthotropy of graphane. ► Determination of the in-plane shear modulus of graphane.