• 文献标题:   Large scale atomistic simulation of single-layer graphene growth on Ni(111) surface: molecular dynamics simulation based on a new generation of carbon-metal potential
  • 文献类型:   Article
  • 作  者:   XU ZW, YAN TY, LIU GW, QIAO GJ, DING F
  • 作者关键词:  
  • 出版物名称:   NANOSCALE
  • ISSN:   2040-3364 EI 2040-3372
  • 通讯作者地址:   Hong Kong Polytech Univ
  • 被引频次:   11
  • DOI:   10.1039/c5nr06016h
  • 出版年:   2016

▎ 摘  要

To explore the mechanism of graphene chemical vapor deposition (CVD) growth on a catalyst surface, a molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential was performed. We simulated single layer graphene with recorded size (up to 300 atoms per super-cell) and reasonably good quality by MD trajectories up to 15 ns. Detailed processes of graphene CVD growth, such as carbon atom dissolution and precipitation, formation of carbon chains of various lengths, polygons and small graphene domains were observed during the initial process of the MD simulation. The atomistic processes of typical defect healing, such as the transformation from a pentagon into a hexagon and from a pentagon-heptagon pair (5 vertical bar 7) to two adjacent hexagons (6 vertical bar 6), were revealed as well. The study also showed that higher temperature and longer annealing time are essential to form high quality graphene layers, which is in agreement with experimental reports and previous theoretical results.