theoretical insights into the adsorption behavior of co molecules on the pure and v_n-doped bn nanotubes

Interaction of pure and vn-doped (8, 0), (12, 0) and (16, 0) boron nitride nanotubes with co moleculeswas studied using b3lyp/6-311++g(d) theoretical level. substituting v instead of b atoms, increased thereactivity of nanotube. from the results, the complex stability depends on the direction and the number ofthe co molecules interacted with the nanotube. in this work, the quantum molecular descriptors were usedfor the investigation of boron nitride nanotube reactivity to co molecules both in the gas phase and in thesolution. also, the influence of the diameter of the nanotube on the electronic properties of the complexeswas investigated. the charge transfer in complexes was calculated with nbo analysis. it is expected that vndopednanotubes can be considered as a detector of co gas molecules.