A molecular dynamics simulation of the graphene growth on Cu(1 1 1) surface

To explore the mechanism of graphene growth on Cu(1 1 1) surface by the chemical vapor deposition method, a large scale molecular dynamics simulation was performed. Herein, the self-limiting growth of a single-layer graphene film has been successfully demonstrated. A series of fundamental mechanism steps were identified, where the formation of carbon dimers, trimers, and chains were observed at first stage, followed by coalescence of those carbon species, which give rise to the nucleation of carbon polygons. The detailed processes of graphene growth such as forming rings, healing defects and the combination of graphene nucleuses were revealed as well, and the role of side chains in these processes was studied in depth. Finally, effects of temperature and the carbon deposition rate on quality of graphene films were also discussed.