adsorption of pyridine by using beo nanotube: a dft study

electrical sensitivity of a beryllium oxide nanotube (beont) was examined toward (c₅h₅n) molecule by using density functional theory (dft) calculations at the b lyp/ -31 (d) level, and it was found that the adsorption energy (e_ad) of pyridine on the pristine nanotubes is a bout - kcal/mol. but when nanotubes has been doped with s and p atomes , the adsorption energy changed . calculation showed that when the nanotube is doping by p, the adsorption energy is about – 39.59 kcal/mol and also the amount of homo/lumo energy gap (eg) will reduce significantly (e_g= 2.55ev). the beont doped with p is suitable semiconductor than the pristine beont.