Chemical Physics Letters, Vol.387, No.1-3, 85-90, 2004
Electronic band structure of beta-ZrNCl-based nanotubes
We have proposed the atomic models and carried out band structure calculations for single-walled armchair (n, n) and zigzag (n, 0)-like beta-ZrNCl-based nanotubes. Their electronic properties and interatomic bonds are considered as a function of the tubes composition and atomic structure and compared with those of the corresponding planar stripes. The possible effect of partial chlorine deintercalation on the electronic properties of beta-ZrNCl1-x-based nanotubes is also discussed. It was found that owing to electron doping ZrNCl tubes transform into a metallic state, which will be significant for superconductivity. (C) 2004 Elsevier B.V. All rights reserved.