pyrrole detection by beo nanotube: dft studies

electrical sensitivity of a beryllium oxide nanotube (beont) was examined toward (c₄h₅n) molecule by using density functional theory (dft) calculations at the b₃lyp/6-31(d) level, and it was found that the adsorption energy (e_ad) of pyrrole on the pristine nanotubes is a bout -48.58kcal/mol. but when nanotubes has been doped with s and p atomes , the dsorption energy changed. calculation showed that when the nanotube is doping by p, the adsorption energy is about -29.04kcal/mol and also the amount of homo/lumo energy gap (e_g) will reduce significantly. beryllium oxide nanotube is not suitable adsorbent for pyrrole, but when the beont doped by p atom the amount of e_g was less than pristine beont and that is a suitable semiconductor.