title: 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.
abstract: 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|7) to two adjacent hexagons (6|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.
authors.affiliation: School of Materials Science & Engineering, Jiangsu University, Zhenjiang 212013, Peoples Republic of China.
authors.forename: Ziwei
authors.initials: Z
authors.lastname: Xu
authors.affiliation: Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300071, Peoples Republic of China.
authors.forename: Tianying
authors.initials: T
authors.lastname: Yan
authors.affiliation: School of Materials Science & Engineering, Jiangsu University, Zhenjiang 212013, Peoples Republic of China.
authors.forename: Guiwu
authors.initials: G
authors.lastname: Liu
authors.affiliation: School of Materials Science & Engineering, Jiangsu University, Zhenjiang 212013, Peoples Republic of China.
authors.forename: Guanjun
authors.initials: G
authors.lastname: Qiao
authors.affiliation: Institute of Textiles and Clothing, Hong Kong Polytechnic University, Hung Hom, 999077, Hong Kong, China. tcfding@inet.polyu.edu.hk.
authors.forename: Feng
authors.initials: F
authors.lastname: Ding