• 文献标题:   Stability and Properties of Two-Dimensional Graphene Hydroxide
  • 文献类型:   Article
  • 作  者:   ZHU Q, LU YH, JIANG JZ
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY LETTERS
  • ISSN:   1948-7185
  • 通讯作者地址:   Zhejiang Univ
  • 被引频次:   13
  • DOI:   10.1021/jz200398d
  • 出版年:   2011

▎ 摘  要

Systematic study of interaction between graphene and hydroxyls is carried out by first-principles calculations. Although single hydroxyl adsorbed on graphene presents magnetic properties, hydroxyls prefer to adsorb on graphene in pairs without magnetic properties. The formation energy of hydroxyl pairs with graphene is coverage-dependent, and the most stable structure is half-covered by hydroxyl pairs along zigzag chains with alternative sp2 and sp3 hybridization between carbon atoms. The bandgap of this structure is 0.97 eV in GW approximation, close to the bandgap of Si, and this structure is stable at room temperature. It is possible to build graphene-based electronic circuits from graphene hydroxide without the need for cutting or etching.