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.
@article{arxiv.0805.4413,
title = {Parameterization of Theoretical Methods in the Calculation of Nano-expulsion Energies},
author = {Aned de Leon},
journal= {arXiv preprint arXiv:0805.4413},
year = {2008}
}
Comments
Journal of Computational and Theoretical Nanosciece (JCTN) published by American Scientific Publishers