Mechanical properties of fully hydrogenated graphene sheets

• Mechanical properties of graphane are calculated using the DFT.
• Young’s modulus, Poisson’s ratio, shear and bulk moduli of graphane are characterized.
• Mechanical properties of graphane are compared with those of graphene.

Graphane is a two-dimensional structure consisting of a flat monolayer graphene sheet fully covered with hydrogen atoms attached to its carbon atoms in an alternating pattern. The unique properties of graphane make it suitable for different applications. In this paper, the mechanical properties of the most stable conformer of graphane, the so-called chair-like, are extensively investigated using density functional theory (DFT) scheme within the framework of the generalized gradient approximation (GGA) and the well-known Perdew–Burke–Ernzerhof (PBE) exchange correlation. It is shown that the hydrogenation has significant influences on the mechanical properties of graphene sheet. In particular, it is found that the elastic, bulk and shear moduli and Poisson’s ratio of the chair–graphane are significantly smaller than those of graphene.