Interaction of HCN Molecule with the Pristine and Al, S and Al & S Doped Beryllium Oxide Nanotube: A Computational Study

Abstract

In this research, the effects of Al&S doped on the HCN interaction with beryllium oxide nanotube (BeONTs) are investigated by using density functional theory at the cam-B3LYP/6-31G (d) level of theory. Inspection of computational results reveals that the adsorption energies of all considered models are in range of −1.39 to −31.84 Kcal/mol and exothermic in view of thermodynamic approach. Due to doping Al and Al&S atoms, the adsorption energy, and the gap energy of BeONTs/HCN complex alter significantly from original values and so the conductivity and activity of nanotube increases significantly from pristine values. The natural bonding orbital (NBO) and molecular electrostic potential (MEP) results demonstrate that the HCN molecule has a donor electron effect. The computational results indicate that doping of Al, S and Al&S increase the sensivity of the BeONTs to detect and adsorb of HCN molecule.