Density Functional Theoretical Study of Graphene on Transition-Metal Surfaces: The Role of Metal d‑Band in the Potential-Energy Surface

The nature of graphene/substrate interfaces needs to be understood to improve the crystalline quality of graphene films grown with chemical vapor deposition (CVD). We have theoretically investigated the potential-energy surface (PES) of graphene on catalyst transition-metal surfaces. The profile of PES highly depends on the type of underlying metals; the orders of the peak-to-valley (PV) values of PES are Cu < Ni < Co (3d), Pd < Rh < Ru (4d), and Pt < Ir < Os (5d). High PV values were found to be provided by metals with d-band close to the Dirac point of graphene. Our results indicate that the d-band of catalyst metals greatly influences the PES profile of graphene on the metals, which should be helpful for further understanding of the graphene/metal interfaces and its behavior in CVD growth process.