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arXiv · 1402.6933

Zero-temperature phase diagram of D$_2$ physisorbed on graphane

C Carbonell-Coronado·F De Soto·C Cazorla·J Boronat·MC Gordillo
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Abstract

We determined the zero-temperature phase diagram of D$_2$ physisorbed on graphane using the diffusion Monte Carlo method. The substrate used was C-graphane, an allotropic form of the compound that has been experimentally obtained through hydrogenation of graphene. We found that the ground state is the $δ$ phase, a commensurate structure observed experimentally when D$_2$ is adsorbed on graphite, and not the registered $\sqrt 3 \times \sqrt 3$ structure characteristic of H$_2$ on the same substrate.

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C Carbonell-Coronado, F De Soto, C Cazorla, J Boronat, MC Gordillo. 2014-02-27. Zero-temperature phase diagram of D$_2$ physisorbed on graphane. https://doi.org/10.1088/0953-8984%2F25%2F44%2F445011

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