Zero-temperature phase diagram of D₂physisorbed on graphane

Abstract

We determined the zero-temperature phase diagram of D₂ 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 D₂ is adsorbed on graphite, and not the registered √3 x √3 structure characteristic of H₂ on the same substrate.

Adsorption of molecular hydrogen on coronene with a new potential energy surface

“…Physisorption on PAHs can be directly considered, on the other hand, as a model to study hydrogen storage 16,17 . The characterization of phase diagrams and the heat capacity of systems formed by layers of H 2 on either graphite or graphene has been the goal of numerous investigations in the [18][19][20][21][22][23][24][25] . Attachment of H 2 and D 2 to fullerenes has been also experimentally investigated in comparison with some other physisorbed species such as rare gases (RG) or N 2 : The electronic absorption spectra recorded by Holt et al 26 revealed a marked influence of the corresponding ligand.…”