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 (Ead) of pyrrole on the pristine nanotubes is about -48.58kcal/mol. But when nanotubes has been doped with S and P atomes , theadsorption energy changed. Calculation showed that when the nanotube is doping by P, theadsorption energy is about -29.04kcal/mol and also the amount of HOMO/LUMO energy gap(Eg) will reduce significantly. Beryllium oxide nanotube is not suitable adsorbent for pyrrole,but when the BeONT doped by P atom the amount of Eg was less than pristine BeONT andthat is a suitable semiconductor.

کلیدواژه ها:

Nanotube ، DFT ، pyrrole ، Sensor