Van der Waals energy surface of carbon nanotubes sheet

TL;DR

This study analyzes the van der Waals energy surface of carbon nanotube sheets interacting with rare gas atoms, highlighting the limitations of continuum models and the effects of defects on energy barriers and gas absorption.

Contribution

It provides analytical expressions for the van der Waals energy of nanotubes and compares atomistic and continuum approaches, revealing the inadequacy of continuum models.

Findings

Continuum approach poorly captures atomistic effects.

Energy barriers are smaller than thermal energy, allowing free motion.

Defects significantly influence the energy surface and absorption.

Abstract

The van der Walls interaction between a carbon nanotubes sheet (CNTS) and a rare gas atom, is studied using both atomistic and continuum approaches. We present analytical expressions for the van der Waals energy of continuous nanotubes interacting with a rare gas atom. It is found that the continuum approach dose not properly treat the effect of atomistic configurations on the energy surfaces. The energy barriers are small as compared to the thermal energy, which implies the free motion above the CNTS in heights about one nanometer. In contrast to the energy surface of a graphene sheet, the honeycomb lattice structure in the energy surface of a CNTS is imperceivable. Defects alter the energy surface which therefore influence the gas absorbtion mechanism. (Corresponding author:neekamal@srttu.edu)