Size-dependent bond dissociation enthalpies in single-walled carbon nanotubes

Zenalipour-Yazdi, Constantinos D., Loizidou, Eriketi ORCID: https://orcid.org/0000-0002-4834-6639 and Chutia, Arunabhiram (2019) Size-dependent bond dissociation enthalpies in single-walled carbon nanotubes. Chemical Physics Letters, 731 , 136628. pp. 1-6. ISSN 0009-2614 [Article] (doi:10.1016/j.cplett.2019.136628)

[img]
Preview
PDF - Final accepted version (with author's formatting)
Available under License Creative Commons Attribution-NonCommercial-NoDerivatives.

Download (1MB) | Preview

Abstract

We report the bond dissociation enthalpy (BDE) and the local electronic properties of Single-Walled Carbon Nanotubes (SWCNT) using density functional theory. Our analysis shows that there is a strong size-dependence of the BDE of these SWCNTs, which is inversely proportional to the radius-squared (1/r2) and the length (1/l) of SWCNT. We derive quantitative relationships from which the BDE can be calculated as a function of size and radius of the SWCNT. We find that the BDE of SWCNT outside the size-dependent region is about 480 kJ mol−1, which can be used for thermochemical calculations.

Item Type: Article
Additional Information: Article number = 136628
Research Areas: A. > School of Science and Technology > Natural Sciences
Item ID: 27256
Notes on copyright: © 2019. This author's accepted manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
Useful Links:
Depositing User: Erika Loizidou
Date Deposited: 29 Jul 2019 13:12
Last Modified: 24 Aug 2021 04:34
URI: https://eprints.mdx.ac.uk/id/eprint/27256

Actions (login required)

View Item View Item

Statistics

Downloads
Activity Overview
25Downloads
131Hits

Additional statistics are available via IRStats2.