Ab initio study of chemical bond interactions between covalently functionalized carbon nanotubes via amide, ester and anhydride linkages - Normandie Université Access content directly
Journal Articles Solid State Sciences Year : 2016

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.

Domains

Materials
No file

Dates and versions

hal-03346051 , version 1 (16-09-2021)

Identifiers

Cite

Bessem Ben Doudou, Jun Chen, Alexandre Vivet, Christophe Poilâne. Ab initio study of chemical bond interactions between covalently functionalized carbon nanotubes via amide, ester and anhydride linkages. Solid State Sciences, 2016, 53, pp.56-62. ⟨10.1016/j.solidstatesciences.2016.01.007⟩. ⟨hal-03346051⟩
24 View
0 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More