Elastic Properties of Carbon nanotubes : An atomistic approach

TL;DR

This paper investigates the elastic properties of carbon nanotubes using atomistic calculations, comparing them with continuum models to understand the strain energy related to their formation from graphene sheets.

Contribution

The study combines first-principles electronic structure calculations with continuum elasticity models to analyze the strain energy dependence on nanotube radius, highlighting atomistic effects.

Findings

Strain energy varies with nanotube radius.

Continuum models approximate atomistic results well.

Atomistic details explain deviations from continuum predictions.

Abstract

Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy involved in rolling up the graphene sheet to form the nanotube. We have carried out first principle electronic structure calculations and evaluated the strain energy as a function of the nanotube radius. The dependence of the strain energy on the diameter of the nanotube has been found by several groups to be welldescribed by a continuum elasticity model. We attempt to examine why this is the case and show where atomistics enter the description.