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

Bessem Ben Doudou (1) , Jun Chen (2) , Alexandre Vivet (1) , Christophe Poilâne (1)

1 CIMAP - UMR 6252 - Centre de recherche sur les Ions, les MAtériaux et la Photonique
2 IRPHE - Institut de Recherche sur les Phénomènes Hors Equilibre

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.

Keywords: Carbon nanotubes; Chemical bond interactions; Functional group; Ab initio

Domains: Engineering Sciences [physics]; Materials

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⟩