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Journal articles
Ab initio study of chemical bond interactions between covalently functionalized carbon nanotubes via amide, ester and anhydride linkages
Abstract : In this paper, we have investigated the chemical bond interactions between covalently functionalized zigzag (5,0) and (8,0) SWCNT–SWCNT via various covalent linkages. Side-to-side junctions connected via amide, ester and anhydride linkages were particularly studied. The geometries and energy of the forming reaction were investigated using first-principles density functional theory. Furthermore, the band structures and the total density of states (DOS) of the junctions have also been analyzed. Our results show that several promising structures could be obtained by using chemical connection strategy and particularly the junctions formed by coupling amino functionalized SWCNT and carboxylic acid functionalized SWCNT was more favorable.
https://hal-normandie-univ.archives-ouvertes.fr/hal-03346051
Contributor : Alexandre Vivet Connect in order to contact the contributor
Submitted on : Thursday, September 16, 2021 - 9:35:54 AM
Last modification on : Tuesday, October 19, 2021 - 11:34:41 PM
Contributor : Alexandre Vivet Connect in order to contact the contributor
Submitted on : Thursday, September 16, 2021 - 9:35:54 AM
Last modification on : Tuesday, October 19, 2021 - 11:34:41 PM
