Simulating the nanomechanical response of cyclooctatetraene molecules on a graphene device*

We have investigated the atomic and electronic structures of cyclooctatetraene molecules on graphene and analyzed their dependence on external gate voltage using first-principles calculations. The external gate voltage is simulated by adding or removing electrons using density functional theory calculations. This allowed us to investigate how changes in carrier density modify the molecular shape, orientation, adsorption site, diffusion barrier, and diffusion path. The results of the calculation imply that the shape and mobility of the adsorbed molecules can be controlled by externally gating graphene devices.