In silico analysis of mechanical properties of multi-walled chiral carbon nanotubes with different numbers of walls with chirality indices (m, 2m)
Michael M. Slepchenkov, Pavel Kolesnichenko, Olga E. Glukhova; Saratov State University, Saratov, Russia
Abstract
In this paper, we consider a new configuration of MWCNTs with different numbers of walls with chirality indices (m, 2m) with a step in m equal to "3", providing a van der Waals interwall distance of ~3.4 Å and a uniform translation step of 11.35 Å along the MWCNT axis. The initial data for constructing the atomistic models were the results of a full-scale experiment on the synthesis of MWCNT arrays by plasma-enhanced chemical vapor deposition from the gas phase. All theoretical studies were carried out using the density functional theory method in the tight-binding approximation with self-consistent charge transfer (SCC DFTB). It is shown that, under uniform elastic tensile deformation of such MWCNTs, the walls of which have the same chirality angle, an insignificant (within a few hundredths of a terapascal) increase in Young's modulus is observed with a change in the number of walls from 1 to 8.
The research was funded by the grant of the Russian Science Foundation No. 25-29-00963.
Speaker
Michael M. Slepchenkov
Saratov State University
Russian Federation
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