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

作者：Doudou, Bessem Ben^*; Chen, Jun; Vivet, Alexandre; Poilane, Christophe

来源：Solid State Sciences, 2016, 53: 56-62.

DOI：10.1016/j.solidstatesciences.2016.01.007

• Carbon nanotubes
• Chemical bond interactions
• Functional group
• Ab initio

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.

• 出版日期2016-3
• 单位中国地震局