adsorption of pyridine by using beo nanotube: a dft study

abstract: electrical sensitivity of a beryllium oxide nanotube (beont) was examined toward (c5h5n) molecule by using density functional theory (dft) calculations at the b3lyp/6-31(d) level, and it was found that the adsorption energy (ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/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 -39.59kcal/mol and also the amount of homo/lumo energy gap (eg) will reduce significantly (eg=2.55ev). the beont doped with p is suitable semiconductor than the pristine beont