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arXiv · 1105.2521

Lattice thermal properties of Graphane: thermal contraction, roughness and heat capacity

M. Neek-Amal·F. M. Peeters
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Abstract

Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at room temperature is smaller, i.e. $\simeq$ 1.0 versus $\simeq$ 1.2 for graphene, 3) the wave lengths of the induced ripples in graphane cover a wide range corresponding to length scales in the range (30-125)\,Åat room temperature, and 4) the heat capacity of graphane is estimated to be 29.32$\pm$0.23\,J/molK which is 14.8% larger than the one for graphene, i.e. 24.98$\pm$0.14\,J/molK. Above 1500\,K we found that graphane buckles when its edges are supported in the $x-y$ plane.

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M. Neek-Amal, F. M. Peeters. 2011-05-12. Lattice thermal properties of Graphane: thermal contraction, roughness and heat capacity. https://doi.org/10.1103/physrevb.83.235437

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