THEORETICAL STUDY OF INTREACTION OF 4-AMINO PHENYL AZOBENZENE WITH (SWCNTs), A DFT METHOD

The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the B3LYP density functional theory (DFT) 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.

کلیدواژه ها:

Carbon nanotubes ، DFT ، Azo dye ، Adsorption ، NBO ، Electronic effect