Synthesis of Atomically Precise Graphene-Based Nanostructures: A Simulation Point of View

We illustrate how atomistic simulations can complement experimental efforts in the bottom-up synthesis of graphene-based nanostructures on noble metal surfaces. After a brief introduction to the field, we review the state of the art of relevant computational methods. We then proceed by example through questions related to adsorption and diffusion, reactions and electronic structure, indicating both the strengths and limitations of computational approaches.