Density functional theory study of N, O, and F effect on structure, electronic, and ammonia adsorption properties of boron nitride nanotube

With the discovery of the carbon nanotube by Iijima in 1991[1], a fundamental revolutionoccurred in material science and technology. Three years later, in 1994, Rubio et al. [2]theoretically predicted the existence of boron nitride nanotubes (BNNTs) that weresynthesized by Chopra et al. [3] one year later. Nanotubes and nanostructured materials canbe used as gas sensors [4]. We investigated the influence of alkali metals (Li, Na, and K)interaction with Mg12O12 nanocage on their structural, electronic and nonlinear opticalproperties. We showed that encapsulation of alkali metal inside nanocluster considerablyenhance electronic and non-linear properties of nanocluters. So it may be interesting toexplore the effect of other atoms encapsulation on electronic and adsorption properties ofBNNT. For this reason, the BNNTs were encapsulated with N, O, and F atoms and theireffects on electronic and adsorption properties of NH3 molecule on them were studied.