Graphene based single molecule nanojunction

We introduce the ab-initio framework for zigzag-edged graphene fragment based single-electron transistor (SET) operating in the Coulomb blockade regime. Graphene is modeled using the density-functional theory and the environment is described by a continuum model. The interaction between graphene and the SET environment is treated self-consistently through the Poisson equation. We calculate the charging energy as a function of an external gate potential, and from this we obtain the charge stability diagram. Specifically, the importance of including re-normalization of the charge states due to the polarization of the environment has been demonstrated.