Multi-walled carbon nanotubes with wall chirality indices (m, 2m): Elastic and electrically conductive properties

Background and Objectives: Multi-walled carbon nanotubes (MWCNTs), characterized by a large specific surface area, excellent adsorption capacity, high tensile strength, thermal and electrical conductivity, find application in nanoelectronics, energy, catalysis, sensorics, and various biomedical applications. This paper considers a new MWCNT configuration with different number of walls with chirality indices (m, 2m) and an m-increment of 3, providing a van der Waals interwall spacing of ∼3.4 Å and a uniform translation step of 11.35 Å along the MWCNT axis. Materials and Methods: 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. All theoretical studies were performed using the density functional theory method in the tight-binding approximation with self-consistent charge. Results: It has been shown that, under uniform elastic tensile strain, such MWCNTs with walls having the same chirality angle exhibit a slight (within a few hundredths of a terapascal) increase in Young’s modulus with a change in the number of walls from 1 to 8. Furthermore, with an increase in the inner channel diameter from 2 to 6 nm, Young’s modulus increases from 1.7 to 2.2 TPa. A decreasing resistance pattern has been established for the MWCNTs with an increasing number of walls, reaching saturation near 1 kOhm at 8 walls. Conclusion: These results open up broad prospects for the application of MWCNTs with (m, 2m) walls (the m-increment is “3”) in flexible and stretchable electronic devices.