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

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 $\delta$ 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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Cited by in corpus (1)

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