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

Article

Zenalipour-Yazdi, C., Loizidou, E. and Chutia, A. 2019. Size-dependent bond dissociation enthalpies in single-walled carbon nanotubes. Chemical Physics Letters. 731, pp. 1-6. https://doi.org/10.1016/j.cplett.2019.136628
TypeArticle
TitleSize-dependent bond dissociation enthalpies in single-walled carbon nanotubes
AuthorsZenalipour-Yazdi, C., Loizidou, E. and Chutia, A.
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.

PublisherElsevier
JournalChemical Physics Letters
ISSN0009-2614
Publication dates
Online23 Jul 2019
Print16 Sep 2019
Publication process dates
Deposited29 Jul 2019
Accepted22 Jul 2019
Output statusPublished
Accepted author manuscript
License
Copyright Statement

© 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/

Additional information

Article number = 136628

Digital Object Identifier (DOI)https://doi.org/10.1016/j.cplett.2019.136628
LanguageEnglish
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