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/6-31(d) level,and it was found that the adsorption energy (Ead) of pyridine on the pristine nanotubes is about -73.29 kcal/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 -39.59 kcal/mol and also the amount of HOMO/LUMO energy gap(Eg) will reduce significantly (Eg=2.55Ev). The BeONT doped with P is suitablesemiconductor than the pristine BeONT.

کلیدواژه ها:

Nanotube ، DFT ، Pyridine