TY - JOUR ID - 9707 TI - Pyrrole Adsorption on the Surface of a BN Nanotube: A Computational Study JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Noei, Maziar AU - Haji Jafargholi, Asal AU - Salari, Ali Akbar AD - Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran AD - Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran Y1 - 2014 PY - 2014 VL - 1 IS - 2 SP - 68 EP - 76 KW - sensor KW - Nanotube KW - DFT KW - Pyrrole DO - 10.22034/ijnc.2014.9707 N2 - Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward pyrrole (C5H6N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is a bout -16.37kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of pyrrole molecule was increased. Calculation showed that when the nanotube is doping by Si, the adsorption energy is about -24.29kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. It seems that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of pyrrole an electrical signal is generating directly and therefore can potentially be used for pyrrole sensors, and BNNT is a suitable adsorbent for pyrrole molecules. UR - https://www.ijnc.ir/article_9707.html L1 - https://www.ijnc.ir/article_9707_6426b5fc78c547b6abd031eb822f91d7.pdf ER -