• 文献标题:   Stability of graphene oxide phases from first-principles calculations
  • 文献类型:   Article
  • 作  者:   WANG L, SUN YY, LEE K, WEST D, CHEN ZF, ZHAO JJ, ZHANG SB
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Rensselaer Polytech Inst
  • 被引频次:   101
  • DOI:   10.1103/PhysRevB.82.161406
  • 出版年:   2010

▎ 摘  要

We determine the energy diagram of graphene oxides (GOs) as a function of oxygen and hydrogen chemical potentials by systematic first-principles calculations. The diagram reveals that thermodynamically stable GOs can exist only in stringent growth conditions in the form of hydroxyl, epoxy, or mixed hydroxyl/epoxy phases. There is no mixed phase with sp(2) carbon because of substrate relaxation, which is unique to two-dimensional system with little coupling in the third direction such as graphene. The mixed phase observed experimentally is interpreted instead, in terms of a kinetic stability of nonequilibrium grown GOs against phase separation.