• 文献标题:   Phase diagram of H-2 adsorbed on graphene
  • 文献类型:   Article
  • 作  者:   GORDILLO MC, BORONAT J
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Univ Pablo Olavide
  • 被引频次:   19
  • DOI:   10.1103/PhysRevB.81.155435
  • 出版年:   2010

▎ 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.