• 文献标题:   Adsorption of parahydrogen on graphene
  • 文献类型:   Article
  • 作  者:   DUSSEAULT M, BONINSEGNI M
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Univ Alberta
  • 被引频次:   0
  • DOI:   10.1103/PhysRevB.97.205403
  • 出版年:   2018

▎ 摘  要

We study the low-temperature properties of a single layer of parahydrogen adsorbed on graphene, by means of quantum Monte Carlo simulations. The computed phase diagram is very similar to that of helium on the same substrate, featuring commensurate solid phases with fillings 1/3 and 7/16, as well as domain-wall phases at intermediate coverages. At higher coverage the system transitions to an incommensurate, compressible phase. Evidence of promotion of molecules to the second layer is observed at a coverage similar to 0.112 angstrom(-2), significantly above existing theoretical estimates.