First-principles calculation of the electronic structure and energy loss near edge spectra of chiral carbon nanotubes

Accepted Version of the publication: G. Bertoni, L. Calmels, Micron 37 (2006) 486-491. https://doi.org/10.1016/j.micron.2005.10.011 Publication Date: November 21, 2005.

© 2005 Elsevier Ltd. All rights reserved.

We present first principles calculations of the electronic structure of small carbon nanotubes with different chiral angles θ and different diameters (d < 1 nm). Results are obtained with a full potential method based on the density functional theory (DFT), with the local density approximation (LDA). We compare the band structure and density of states (DOS) of chiral nanotubes with those of zigzag and armchair tubes with similar diameters. The carbon K-edge energy loss near edge structures (ELNES) have been studied and π* and σ* contributions have been evaluated. These contributions give information on the degree of hybridization for the small chiral nanotubes.