Parameterization of Theoretical Methods in the Calculation of Nano-expulsion Energies

TL;DR

This paper investigates the adsorption properties of small dimers on a zigzag carbon nanotube using various theoretical methods to improve the calculation of expulsion energies.

Contribution

It introduces a parameterization approach for theoretical methods to accurately compute expulsion energies in nanotube systems.

Findings

Different theoretical approaches were compared for accuracy.

A parameterized method for expulsion energy calculation was proposed.

Results improve understanding of molecule-nanotube interactions.

Abstract

The present work encompasses an investigation of the adsorption properties of small dimer species onto a zigzag single walled carbon nanotube (ZNT for short). To perform this analysis we have considered the zigzag (8, 0) system with a length of 13.5 angstroms that has a diameter of 6.3 angstroms. Various theoretical DFT and ab initio approaches were used to attempt to parameterize an ideal method for the calculation of expulsion energies for nanotube species.