Electronic band structure of β-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 β-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 β-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.