DFT study of boron nitride nanotube as hydrogen fluoride sensor

The boron nitride nanotubes (BNNTs) which first synthesized by Chopra et al. [1] areimportant class of nanomaterial. BNNTs have high temperature resistance and constant bandgap so they have been used for composite materials. The stability and electronic properties ofsemiconducting BNNTs made them promising material for electronic industry [2]. Hydrogenfluoride is a corrosive hazard to the eyes, skin and the inhalation exposure may causeinflammation. In this study the adsorption of hydrogen fluoride gaseous molecules on theoutside of the BNNT were investigated with DFT/B3LYP/6-31G(d) method.