Title of article :
Pyrrole detection by BeO nanotube: DFT studies
Author/Authors :
Salari ، Ali Akbar - Islamic Azad University, Yadegar-e-Imam Khomeini (RAH) Branch , Ebrahimikia ، Maryam - MalekAshtar University of Technology , Ahmadaghaei ، Nastaran - Islamic Azad University, Yadegar-e-Imam Khomeini (RAH) Branch , Dehdari ، Behnaz - Islamic Azad University, Yadegar-e-Imam Khomeini (RAH) Branch , Noei ، Maziar - Islamic Azad University, Mahshahr Branch
Abstract :
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 a bout -48.58kcal/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 -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 and that is a suitable semiconductor.
Keywords :
Nanotube , DFT , Pyrrole , sensor
Journal title :
International Journal of new Chemistry
Journal title :
International Journal of new Chemistry
