• 文献标题:   Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles
  • 文献类型:   Article
  • 作  者:   LEENAERTS O, PARTOENS B, PEETERS FM
  • 作者关键词:   ab initio calculation, adsorption, density functional theory, graphene, hydrogen, hydrogenation
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Univ Antwerp
  • 被引频次:   92
  • DOI:   10.1103/PhysRevB.80.245422
  • 出版年:   2009

▎ 摘  要

We performed ab initio density-functional theory calculations to investigate the process of hydrogenation of a bilayer of graphene. 50% hydrogen coverage is possible in case that the hydrogen atoms are allowed to adsorb on both sides of the bilayer. In this case interlayer chemical bonding occurs which stabilizes the structure. At maximum coverage, a bilayer of graphane is formed which has properties that are similar to those of a single layer of graphane.