INVESTIGATION OF ELECTRONIC BEHAVIOR OF (BNNTs) IN INTERACTION WITH 4-HYDROXY PHENYL-AZOBENZENE

The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalization on thestructural and electronic properties and reactivity of (4, 0) zigzag open-end boron nitride nanotube (BNT) in interactionwith 4-hydroxy phenyl-azobenzene was investigated based on the Density Functional Theory (DFT) calculations by usingthe B3LYP/6-31G* level of theory. Thermodynamic functional analysis suggesting thermodynamic favourability foradsorption of azo dye on (4, 0) zigzag BNT in both gas and aqueous phases. Delocalization of charge density between thebonding and antibonding orbitals calculated by NBO (natural bond orbital) analysis. In the reaction of boron nitridenanotube (BNT) with azo dye, the total electronic energy, dipole moment (5.74 D), HOMO-LUMO energy bond gaps,Adsorption energies (EAd), were calculated. The energy bond gaps show that charge density transfer occurs during thereaction.

کلیدواژه ها:

BNTs ، Density functional theory (DFT) ، Adsorption ، Energy gap ، NBO ، Estereoelectronic effect