TY - JOUR ID - 9710 TI - Adsorption of Pyridine by Using BeO Nanotube: A DFT Study JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Salari, Ali Akbar AU - Ebrahimikia, Maryam AU - Ahmadaghaei, Nastaran AU - Kalhor, Masoumeh AU - Noei, Maziar AD - Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran AD - Department of Chemistry, College of chemistry,Malek Ashtar University of Technology AD - Department of Chemistry, College of Chemical Engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran Y1 - 2014 PY - 2014 VL - 1 IS - 2 SP - 77 EP - 86 KW - Nanotube KW - DFT KW - Pyridine DO - 10.22034/ijnc.2014.9710 N2 - 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 UR - https://www.ijnc.ir/article_9710.html L1 - https://www.ijnc.ir/article_9710_4483f0da7805e3da2e75b2083d5aac8e.pdf ER -