Low dimensional systems

Quantum mechanical calculation of electronic band structure of helically periodic systems: a case of nanotubes and nanohelicenes

V. V. Porsev, R. A. Èvarestov

Saint Petersburg State University, St. Petersburg, Russia

Abstract: A method for obtaining electronic bands in the helical Brillouin zone based on the results of high-level quantum mechanical calculations using the CRYSTAL17 software package is considered. Using the example of a carbon nanotube of chirality (4,1), the preference of helical Brillouin zone in comparison with the translational Brillouin zone is shown. For nanohelicene, a system which is helically periodic only, bands of electronic states were obtained corresponding to the structure closest to the energy minimum. In addition, the evolution of the electronic bands of nanohelicene depending on torsion distortions is presented.

Keywords: line symmetry groups, electron bands, nanohelicene, carbon nanotube.

Received: 22.06.2022
Revised: 22.06.2022
Accepted: 27.06.2022

DOI: 10.21883/FTT.2022.11.53344.411

Bibliographic databases:

•