ELECTRONIC PROPERTIES OF FUNCTIONALIZED GRAPHENE NANORIBBONS

Distributions of valence electron density in and the electron energy spectrum of graphene nanoribbons covered with hydrogen, fluorine, or oxygen atoms have been calculated ab initio in the framework of the density functional and pseudopotential theories. The emergence of a forbidden gap for graphene nanoribbons with zigzag edges and 9.23 angstrom in width and its absence in an unconfined graphene plane are shown. The forbidden gap is demonstrated to decrease, as the graphene nanoribbon width increases. For graphene nanoribbons with hydrogen-decorated edges, the energy gap disappears. The interaction between a hydrogen atom and carbon atoms in the graphene nanoribbon plane that are coordinated in accordance with the sp(2)-hybridization is shown to induce local changes of the hybridization to the s p 3 type.