A first principles study on the CVD graphene growth on copper surfaces: A carbon atom incorporation to graphene edges

作者：Tajima Nobuo^*; Kaneko Tomoaki; Nara Jun; Ohno Takahisa

来源：Surface Science, 2016, 653: 123-129.

DOI：10.1016/j.susc.2016.06.012

• Graphene
• Chemical vapor deposition on copper
• First principles calculation
• Molecular dynamics simulation

Carbon atom reactions in the chemical vapor deposition (CVD) processes for graphene production on copper surfaces,have been studied by first principles molecular dynamics (MD) simulations at a typical CVD growth temperature. This study focuses on the processes of a carbon atom incorporation to graphene edges. The energy barriers of these carbon atom incorporation reactions have been calculated as similar to 1 eV, which are comparable or slightly larger than the barriers of carbon atom dimerization. We have also found that the surface copper atoms form step like structures to terminate the carbon dangling bonds at graphene edges, which are markedly different from the graphene-copper interactions observed in static calculations.

• 出版日期2016-11