The Energy-Band Structure of Nanotubes with Spiral and Rotary Symmetry Axes

摘要

Taking into account all symmetry properties, namely, spiral and rotary symmetry of nanotubes, the linearized augmented cylindrical wave method was developed for calculating the electronic wave structure. The method was implemented as a computer program written in the C language and illustrated with calculation of the laws of electron dispersion of (13, 0), (12, 2), (11, 3), (10, 5), (9, 6), (8, 7), (7, 7), and (12, 4) nanotubes with the diameter of about 1 nm and one nanotube with the diameter of about 15 nm. Owing to the fact that all properties of nanotube symmetry were taken into account, only 150 basis functions were required for convergence of electron states with an accuracy better than 0.1 eV.