• 文献标题:   Adsorption of water on graphene: A van der Waals density functional study
  • 文献类型:   Article
  • 作  者:   HAMADA I
  • 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:   Tohoku Univ
  • 被引频次:   60
  • DOI:   10.1103/PhysRevB.86.195436
  • 出版年:   2012

▎ 摘  要

The van der Waals density functional (vdW-DF) was used to investigate the interaction of a water monomer with graphene. It was found that a variant of vdW-DF [Hamada and Otani, Phys. Rev. B 82, 153412 (2010)] predicts geometries and energetics of water on graphene which are in good agreement with those obtained using more elaborate random-phase approximation and quantum Monte Carlo approaches. Interfacial electronic structures were also analyzed in detail.