▎ 摘　　要

The phase diagram of para-H-2 on both one-layer and bilayer graphene was calculated by means of the diffusion Monte Carlo method. The zero-point energy of the carbon atoms in the substrate was taken into account. That inclusion had minor effects on the liquidlike or incommensurate branches of the phase diagram, but it raised appreciably the energy per hydrogen molecule of the root 3 x root 3 commensurate solid with respect to the case of a perfectly flat substrate. That meant that the ground state of para-H-2 on bilayer graphene was a root 3 x root 3 registered structure, but on a single graphene layer, both this arrangement and a triangular incommensurate phase of density 0.077 +/- 0.001 angstrom(-2) were found to be in equilibrium at T = 0 K.