New insights in the electronic structure of doped graphene on adsorption with oxides of nitrogen

The electronic effects produced by molecular adsorption of some environmentally potent oxides of nitrogen, N2O, NO, and NO2 on chemically modified surfaces of graphene are investigated, employing spin-polarized density functional calculations. Graphene surface is modified chemically with substitutional doping through boron, nitrogen, and co-doping, with combinations of boron and nitrogen. In the case of adsorption of the paramagnetic species, NO...