• 文献标题:   Phase Diagram of Quasi-Two-Dimensional Carbon, From Graphene to Diamond
  • 文献类型:   Article
  • 作  者:   KVASHNIN AG, CHERNOZATONSKII LA, YAKOBSON BI, SOROKIN PB
  • 作者关键词:   graphene, graphane, diamane, diamond film, phase diagram, density functional theory
  • 出版物名称:   NANO LETTERS
  • ISSN:   1530-6984 EI 1530-6992
  • 通讯作者地址:   Rice Univ
  • 被引频次:   62
  • DOI:   10.1021/nl403938g
  • 出版年:   2014

▎ 摘  要

We explore how a few-layer graphene can undergo phase transformation into thin diamond film under reduced or no pressure, if the process is facilitated by hydrogenation of the surfaces. Such a "chemically induced phase transition" is inherently nanoscale phenomenon, when the surface conditions directly affect thermodynamics, and the transition pressure depends greatly on film thickness. For the first time we obtain, by ab initio computations of the Gibbs free energy, a phase diagram (P, T, h) of quasi-two-dimensional carbon diamond film versus multilayered graphene. It describes accurately the role of film thickness h and shows the feasibility of creating novel quasi-two-dimensional materials. Further, the role of finite diameter of graphene flakes and possible formation of the diamond films with the (110) surface are described as well.