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Different approaches to ab initio modeling of hexagonal single-wall nanotubes with large diameters
Domnin A.V.
1, Mikhailov I. E.1, Evarestov R. A.
1
1Insitute of Chemistry, Saint Petersburg University, St. Petersburg, Russia
Email: a.domnin@spbu.ru, st087328@student.spbu.ru
This work proposes several approaches to simplify the theoretical modeling of large diameter nanotubes. Literature analysis shows that most ab initio simulations of nanotubes choose small diameters to reduce computational cost. However, we show that a small torsional deformation can lead to a significant reduction in the number of atoms in the elementary cell of a chiral nanotube. We have analyzed several WS2-based nanotubes with diameters larger than 10 nm that have been experimentally characterized. Our results were supported by density functional theory calculations. The proposed methods are suitable for modeling any nanotubes rolled up from a hexagonal layer. Keywords: Nanotubes, ab initio line group theory, DFT simulations, tungsten disulfide.
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