The DFT Study of Oxygen Adsorption on Pristine and As-Doped of the (۴, ۴) Armchair Models BNNTs

In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and NMR parameters of BNNTs are calculated at differentconfigurations of O۲adsorption on the outer and inner surface of BNNTs by performing density functionaltheory (DFT) using Gaussian ۰۳ package of program. Our results reveal that the adsorption energy of allmodels is exothermic and the Eads value in (A and B) undoped models of BNNTs is larger than those of theother models. The results show that As-doped impurities and O۲ adsorption decrease the adsorptionenergyof O۲gas on the surface of BNNTs andthe gap energy between HOMO-LUMO orbitaland increase theconductivity of nanotube.

Keywords:

BNNTs , Adsorption O۲ , As-doped , DFT , NMR