ABSTRACT
Carbon nanoscrolls and carbon nanotubes could be regarded as the rolled-up graphitic sheets, while they, respectively, possess the open and closed surfaces. A carbon nanoscroll is a rolled-up graphene nanoribbon in the open form. It presents a spiral structure in the transverse cross section, as well as a periodic arrangement along the longitudinal direction. The optimal structures of carbon nanoscrolls are dependent on the initial conditions including ribbon widths and internal lengths. Electronic structures of zigzag carbon nanoscrolls are enriched by the magnetic configuration. The anti-ferromagnetic spin arrangements is clearly revealed at the initial and final zigzag edges. The low-lying energy bands are closely related to the orbital bondings on the curved and planar surfaces. Armchair and zigzag carbon nanoscrolls will present the similar and distinct charge distributions, and so do the orbital hybridizations. The width dependences of energy gaps are greatly enriched by the geometric structures.
