Phase diagram of H-2 adsorbed on graphene

Article

关键词: COMMENSURATE-INCOMMENSURATE TRANSITION;    HEAT-CAPACITY;    GRAPHITE;    MONOLAYERS;    HE-4;    GAS;    D2;    DIFFRACTION;    FILMS;    D-2;   

DOI  :  10.1103/PhysRevB.81.155435

来源: SCIE

【 摘 要 】

The phase diagram of the first layer of H-2 adsorbed on top of a single graphene sheet has been calculated by means of a series of diffusion Monte Carlo simulations. We have found that, as in the case of He-4, the ground state of molecular hydrogen is a root 3 x root 3 commensurate structure, followed, upon a pressure increase, by an incommensurate triangular solid. A striped phase of intermediate density was also considered and found lying on top of the equilibrium curve separating both commensurate and incommensurate solids.

【 授权许可】

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