Ab initio study of electronic and optical properties of multiwall carbon nanotube structures made up of a single rolled-up graphite sheet

Abstract

The electronic and optical properties of carbon nanoscrolls were investigated using a first-principles method based on density functional theory and the local density approximation (LDA). Two models of different sizes were considered and their properties were compared. The nanoscrolls were found to be metallic and semimetallic within the LDA. The energy bands near the Fermi level were ascribed to the bonding unsaturation at the edges of the carbon nanoscroll. Increasing the size of the nanoscroll resulted in decoupling between the p orbitals at the inner and outer edges. The calculated reflection spectra and loss function showed features of both single-wall carbon and multiwall carbon nanotubes. © 2005 The American Physical Society.