• 文献标题:   Converting Chemically Functionalized Few-Layer Graphene to Diamond Films: A Computational Study
  • 文献类型:   Article
  • 作  者:   ANTIPINA LY, SOROKIN PB
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:   Technol Inst Superhard Novel Carbon Mat
  • 被引频次:   12
  • DOI:   10.1021/jp510390b
  • 出版年:   2015

▎ 摘  要

We propose a new way to produce high-quality films of diamond from chemically functionalized few-layer graphene. Our ab initio calculations show that depending on functionalization few-layer graphene may convert spontaneously in a well-defined way to either cubic or hexagonal diamond films with a specific surface and well-defined properties. We provide specific results for the converting process using H, H-2, F, F-2, H2O, and NH3 as adsorbates at different temperatures and pressures.