Lattice thermal properties of graphane: Thermal contraction, roughness, and heat capacity

Abstract

Using atomistic simulations, we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene, we found that (i) hydrogenated graphene has a larger thermal contraction, (ii) the roughness exponent at room temperature is smaller, i.e., 1.0 versus 1.2 for graphene, (iii) the wavelengths of the induced ripples in graphane cover a wide range corresponding to length scales in the range 30-125 Å at room temperature, and (iv) the heat capacity of graphane is estimated to be 29.32±0.23 J/mol K, which is 14.8% larger than that for graphene, i.e., 24.98±0.14 J/mol K. Above 1500 K, we found that graphane buckles when its edges are supported in the x-y plane. © 2011 American Physical Society.