• 文献标题:   Molecular Dynamics Simulation of Chemical Vapor Deposition Graphene Growth on Ni (111) Surface
  • 文献类型:   Article
  • 作  者:   MENG LJ, SUN Q, WANG JL, DING F
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Southeast Univ
  • 被引频次:   71
  • DOI:   10.1021/jp212149c
  • 出版年:   2012

▎ 摘  要

Grasping the fundamentals of graphene growth is vital for graphene synthesis. By employing classical molecular dynamics with the ReaxFF potential, we have investigated the evolution of carbon structures and the growth kinetics of graphene on Ni(111) surface at different temperatures. Our results showed that low C concentration leads to the dissolution of C atoms into Ni only, whereas high C concentration leads to the formation of graphene island. By efficient defect annealing at the optimal temperature of similar to 1000 K, the quality of graphene island can be significantly improved. Furthermore, a graphene island can grow larger by capturing the deposited C atoms and form more hexagons on the edge with its self-healing capability during the growth. These underlying observations and understandings are instructive for the control of the CVD growth of graphene.