Elastic Properties of Single-Wall Nanotubes

TL;DR

This paper presents theoretical calculations of the elastic properties of various single-wall nanotubes, showing that carbon nanotubes have the highest Young's modulus and that properties approach those of flat sheets at large diameters.

Contribution

It provides a comparative theoretical analysis of elastic properties across different nanotube compositions using a validated tight-binding approach.

Findings

Carbon nanotubes exhibit the highest Young's modulus among studied types.

Mechanical properties approach those of flat sheets at larger diameters.

Results align well with higher-level theoretical and experimental data.

Abstract

We report results of theoretical studies on the elastic properties of single-wall nanotubes of the following compositions: C, BN, ${BC}_3$, ${BC}_2{N}$ and ${C}_3{N}_4$. These studies have been carried out using a total energy, non-orthogonal tight-binding parametrisation which is shown to provide results in good agreement both with calculations using higher levels of theory and the available experimental data. Our results predict that of all types of nanotubes considered, carbon nanotubes have the highest Young's modulus. We have considered tubes of different diameters, ranging from 0.5 to 2~nm, and find that in the limit of large diameters the mechanical properties of nanotubes approach those of the corresponding flat graphene-like sheets.