Ab initio study of chemical bond interactions between covalently functionalized carbon nanotubes via amide, ester and anhydride linkages - Normandie Université Accéder directement au contenu
Article Dans Une Revue Solid State Sciences Année : 2016

Ab initio study of chemical bond interactions between covalently functionalized carbon nanotubes via amide, ester and anhydride linkages

Résumé

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.

Domaines

Matériaux
Fichier non déposé

Dates et versions

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

Identifiants

Citer

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⟩
30 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More