Theoretical study of interaction of 4-amino phenyl-azobenzene with (SWCNTs), A DFT method

Abstract

The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene on (5, 0) zigzag CNT in both phases. The binding energy (BE) for the optimized structure of azo dye-CNT was calculated -3.92 (kcal/mol) and results showed that the physical adsorption reaction was occurred. The bonding-antibonding orbital interactions on the structural properties and reactivity of azo dye and CNNT, HOMO-LUMO bond gap and the total density of states (DOS) were quantitatively investigated by the NBO approach based on B3LYP/6-311+G** level of theory.