Physics

Mathematical modeling of the coiled supracrystalline nanotubes

R. A. Brazwe, A. F. Savin

Ulyanovsk State Technical University, Ulyanovsk

Abstract: Background. Coiled supracrystalline nanotubes are considered as promising nanomaterials for nanosprings in mechanical nanodevices and nanosolenoids in nanoelectronics. The purpose of the paper is their mathematical modeling and demonstration of wide variability of their geometrical and physical properties. Materials and methods. As the research objects the authors took supracrystalline nanotubes of any chemical composition with $sp^2$- and $sp^3$-hibrydisation of atomic orbitals. Mathematical modeling of their spiralization was carried out in the Accelrys Materials Studio program package. For fast optimization of geometrical parameters of coiled supracrystalline nanotubes the Forcite method of molecular dynamics was used. Further optimization was carried out on the basis of the DFT-method. Results. The mathematical models for five types of coiled supracrystalline nanotubes were constructed. There are both conductive and dielectric nanocoils among them. Conclusions. The coiled supracrystalline nanotubes can be used as nanosprings and nanosolenoids.

Keywords: carbon nanotubes, supracrystalline nanotubes, coiled nanotubes, nanosprings, nanosolenoids, mathematical modeling.

UDC: 621.38-022.533