%0 Journal Article %T Adsorption of Pyridine by Using BeO Nanotube: A DFT Study %J International Journal of New Chemistry %I Iranian Chemical Science and Technologies Association %Z 2645-7237 %A Salari, Ali Akbar %A Ebrahimikia, Maryam %A Ahmadaghaei, Nastaran %A Kalhor, Masoumeh %A Noei, Maziar %D 2014 %\ 04/01/2014 %V 1 %N 2 %P 77-86 %! Adsorption of Pyridine by Using BeO Nanotube: A DFT Study %K Nanotube %K DFT %K Pyridine %R 10.22034/ijnc.2014.9710 %X 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 %U https://www.ijnc.ir/article_9710_4483f0da7805e3da2e75b2083d5aac8e.pdf