In silico analysis of the structural features and physical properties of multi-walled carbon nanotubes consisting of nested metallic (m,2m) tubes.

This paper examines in detail a special subclass of single-walled carbon nanotubes (SWCNTs) (m,2m) with m increments of 3 using atomistic modeling methods. Using an original approach, we demonstrated that SWCNTs of this subclass can form multi-walled carbon nanotube (MWCNT) supercells, ensuring a van der Waals interwall distance of ∼3.4 Å and the same length of the translation vector (11.35 ± 0.005 Å). Atomistic supercells of the MWCNTs are constructed using original data on the synthesis of MWCNT arrays by plasma-enhanced chemical vapor deposition. MWCNTs with an inner diameter of ∼1.3-6 nm and up to 8 walls (for MWCNTs with a small inner diameter) are considered. For MWCNTs consisting of nested SWCNTs (m,2m) with m increments of 3, some patterns of elastic and electrical properties are revealed. The Young's modulus of such MWCNTs increases consistently from 1.12 ± 03 to 2.2 ± 0.01 TPa with an increase in the internal channel diameter from ∼1.3 to 6 nm. With an increase in the number of walls from 1 to 8, Young's modulus changes within a small range (a few hundredths of a terapascal). The electrical resistance of MWCNTs decreases with an increase in the number of walls and reaches 1 kOhm at 8 walls. The obtained results open up wide possibilities for the application of MWCNTs consisting of chiral SWCNTs (m,2m) with m increments of 3 in flexible and stretchable electronic devices.