• 文献标题:   Tuning the adatom-surface and interadatom interactions in hydrogenated graphene by charge doping
  • 文献类型:   Article
  • 作  者:   HUANG LF, CAO TF, GONG PL, ZENG Z, ZHANG C
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Chinese Acad Sci
  • 被引频次:   20
  • DOI:   10.1103/PhysRevB.86.125433
  • 出版年:   2012

▎ 摘  要

The doping-charge effects on the electronic structure and stability of hydrogenated graphene have been investigated using density functional theory. Charge doping profoundly decreases the exchange splittings of the magnetic states, but has a negligible effect on the nonmagnetic states in hydrogenated graphene. The tuning effect on the stability of H adatoms correlates with the charge dependencies of the Pi bond strength, C-H bond formation energy, the H-H bonding, and the H-graphene electron-cloud repulsion. The thermal desorption spectra of H adatoms on neutral and charged graphene are predicted. It is pointed out that hole doping is a promising approach to facilitate the hydrogenation of graphene. This work is helpful not only for further preparation and application of hydrogenated graphene, but also for understanding the electronic interactions in magnetic graphene systems.