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

G Bertoni; L Calmels

doi:10.1016/j.micron.2005.10.011

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

Micron. 2006;37(5):486-91. doi: 10.1016/j.micron.2005.10.011. Epub 2005 Nov 21.

Authors

G Bertoni¹, L Calmels

Affiliation

¹ CEMES-CNRS, 29 rue J. Marvig, BP 94347, 31055 Toulouse Cedex 4, France.

PMID: 16376550
DOI: 10.1016/j.micron.2005.10.011

Abstract

We present first principles calculations of the electronic structure of small carbon nanotubes with different chiral angles theta 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 pi* and sigma* contributions have been evaluated. These contributions give information on the degree of hybridization for the small chiral nanotubes.