In this project, we study the interaction of oxygen gas with boron nitride nanotube (BNNTs). For this purpose, undoped and As-doped (6 0) zigzag BNNTs with the length of 1-nm and consisting of 24B and 24N atoms in the presence of O2 adsorption and at different nanotube positions are considered. The electrical properties, quantum properties involving electron affinity, electronegativity, chemical potential, global hardness and global softness, and NQR parameters of BNNTs are calculated by performing DFT theory and using Gaussian 03 program package. Our results reveal that As-doped impurities can play a significant role in the adsorption of O2 on BNNTs. The adsorption energy of all the models is exothermic and the Eads value in (B) undoped model BNNTs is larger than those of the other models. With the adsorption of O2 the gap energy of (A–D) undoped models of BNNTs decreases. The results show that, the electrostatic properties of each nucleus depend on the position of layers and the effects of the As-doped and O2 adsorbed atom.
