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

Zenalipour-Yazdi, Constantinos D., Loizidou, Eriketi ORCID logoORCID: 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)

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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
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Depositing User: Erika Loizidou
Date Deposited: 29 Jul 2019 13:12
Last Modified: 29 Nov 2022 18:53

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