The DFT Study of Oxygen Adsorption on Pristine and As-Doped of the (4, 4) Armchair Models BNNTs

In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface of boron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving: bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemical potential, global hardness, global softness and NMR parameters of BNNTs are calculated at different configurations of O2adsorption on the outer and inner surface of BNNTs by performing density functional theory (DFT) using Gaussian 03 package of program. Our results reveal that the adsorption energy of all models is exothermic and the Eads value in (A and B) undoped models of BNNTs is larger than those of the other models. The results show that As-doped impurities and O2 adsorption decrease the adsorptionenergy of O2gas on the surface of BNNTs andthe gap energy between HOMO-LUMO orbitaland increase the conductivity of nanotube.