Energetics and electronic structure of graphene nanoscrolls

Abstract Geometric structures and electronic properties of graphene nanoscrolls have been investigated using the density functional theory. A graphene nanoribbon with a width of 21.37 nm, corresponding to a zigzag ribbon with 100 zigzag C chains, prefers scrolled structures until the innermost shell radius of 0.6 nm, because of the competition between the energy gain by the inter-shell van der Waals interaction and the energy cost by the structural strain derived from curvature. The most preferable innermost shell radiuses are 1.3–1.5 nm for the ribbon studied here. The electronic structure of graphene nanoscrolls shows strong position dependence that is sensitive to the shape of nanoscrolls owing to the electrostatic potential modulation by their multi-shell structures.