Low dimensional systems

Mechanical properties of multi-walled carbon chiral nanotubes and their bundles: in silico studies within the density functional theory approach in the tight-binding approximation

O. E. Glukhova^ab, P. A. Kolesnichenko^a, M. M. Slepchenkov<sup>a

a</sup> Saratov State University
^b I.M. Sechenov First Moscow State Medical University, Institute of Bionic Technology and Engineering, Moscow

Abstract: To calculate the electronic structure and mechanical properties of carbon multi-walled chiral nanotubes using quantum methods, original methods have been developed for I) generating super-cells of atomic grids of multi-walled tubes and II) searching for the energetically optimal atomic structure of super-cells comprising tens of thousands of atoms. Using the developed techniques and the DFTB method (the density functional method in the tight-binding approximation), the patterns of mechanical stresses under tension in the range of 0.1–10% were investigated. It has been established that the elastic moduli (Young's, Poisson's) for bundles of three multi-walled tubes exceed those for individual similar tubes by several times, which makes them promising in the field of developing new materials for encapsulating electronic devices under extreme loads.

Keywords: carbon multi-walled chiral nanotubes, Young's module, the Poisson's ratio, bundles of chiral multi-walled nanotubes, density functional tight-binding (DFTB) method.

Received: 06.05.2025
Revised: 08.05.2025
Accepted: 08.05.2025

DOI: 10.61011/FTT.2025.05.60756.105-25

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