Adsorption of Pyridine by Using BeO Nanotube: A DFT Study
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 Collections the pristine nanotubes is a bout -73.29kcal/mol.But when nanotubes has been doped w