Title of article :
ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY
Author/Authors :
Salari ، Ali Akbar - Islamic Azad University, Yadegar-e-Imam Khomeini (RAH) Branch , Ebrahimikia ، Maryam - Malek Ashtar University of Technology , Ahmadaghaei ، Nastaran - Islamic Azad University, Yadegar-e-Imam Khomeini (RAH) Branch , Kalhor ، Masoumeh - 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 (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.
Keywords :
Nanotube , DFT , Pyridine
Journal title :
International Journal of new Chemistry
Journal title :
International Journal of new Chemistry
