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.
Highlights
Single-Walled Carbon Nanotubes (SWCNT) are used in many nanotechnology and commercial applications because of their unusual optical, electrical, mechanical and chemical properties.[1]
We have used equations 1-7 to calculate this thermodynamic property for various arm-chair and zigzag SWCNT in which the dangling bonds were saturated with H-atoms
These results are tabulated in table 1 along with the chirality, point group (P.G.), symmetry group (S.G.), length (l), radius (r), number of C-C bonds and the number of C and H atoms
Summary
Single-Walled Carbon Nanotubes (SWCNT) are used in many nanotechnology and commercial applications because of their unusual optical, electrical, mechanical and chemical properties.[1]. The elastic properties (Young's, shear and bulk modulus) of functionalised CNTs have been studied with periodic density functional theory (DFT) calculations for functionalised (-NH, -NH2, -CH2, -CH3, -OH)
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
