• 文献标题:   Graphene adlayer growth between nonepitaxial graphene and the Ni(111) substrate: a theoretical study
  • 文献类型:   Article
  • 作  者:   MENG LJ, LU JL, BAI YJ, LIU LL, TANG JY, ZHANG XY
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076 EI 1463-9084
  • 通讯作者地址:  
  • 被引频次:   3
  • DOI:   10.1039/d0cp04667a
  • 出版年:   2021

▎ 摘  要

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the evolution of carbon structures and the kinetics of the adlayer graphene nucleation between the graphene top layer (GTL) and the Ni(111) substrate. Compared to the epitaxial GTL, the weaker interaction between the nonepitaxial GTL and the Ni(111) substrate makes the nucleation of the adlayer more favorable. Furthermore, the defects involving in the adlayer graphene are easier to be healed by adopting the nonepitaxial GTL. Our results agree well with the experimental observation and demonstrate that the adlayer graphene with a high quality can be grown underneath the nonepitaxial GTL on Ni-like substrates.