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

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

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549, Loizidou, Eriketi Z. and Chutia, Arunabhiram (2019) Size-dependent bond dissociation enthalpies in single-walled carbon nanotubes. Chemical Physics Letters, 731:136628. ISSN 0009-2614 (doi:https://doi.org/10.1016/j.cplett.2019.136628)

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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
Uncontrolled Keywords: bond dissociation enthalpy, carbon nanotube, DFT
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Faculty / Department / Research Group: Faculty of Engineering & Science
Faculty of Engineering & Science > Department of Pharmaceutical, Chemical & Environmental Sciences
Last Modified: 12 Aug 2019 12:59
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
Selected for GREAT 2019: None
URI: http://gala.gre.ac.uk/id/eprint/24961

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