Quantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes

Document Type: Research Paper


In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of (4, 0) zigzag boron nitride nanotube (BNNT) in interaction with 4-hydroxy phenyl-azobenzene was investigated based on the Density Functional Theory (DFT) calculations. Thermodynamic functional analysis suggesting thermodynamic favourability for adsorption of azo dye on (4, 0) zigzag BNT in both gas and aqueous phases. Delocalization of charge density between the bonding and antibonding orbitals calculated by NBO (natural bond orbital) analysis. In the reaction of BNNT with azo dye, the total electronic energy (Eel), azo dye-BNNT dipole moment (5.74 D), resonance energy (E2), HOMO-LUMO energy bond gaps, density of state (DOS), adsorption energies (ΔEAd) and structural parameters were calculated.