Single-walled carbon nanotubes with ultra small diameter are of particular interest for investigation of properties of nanotubes with different chiralities. Density functional theory provides a very effective method for the description of ground-state characteristics of metals, semiconductors and insulators. Here we present the results of a study of band structure, ionization energy, work function and bond energy in carbon nanotubes (with diameters ranged 0.2 – 2.0 nm) carried out within the density functional theory. We have found that chirality strongly affects these parameters in nanotubes of very small diameters where conventional tight-binding models are not appropriate.

Date Published: 8 January 2013
PDF: 9 pages
Proc. SPIE 8700, International Conference Micro- and Nano-Electronics 2012, 870011 (8 January 2013); doi: 10.1117/12.2017060

Published in SPIE Proceedings Vol. 8700:
International Conference Micro- and Nano-Electronics 2012
Alexander A. Orlikovsky, Editor(s)