TY - JOUR ID - 7203 TI - Aniline 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 - Ebadola, Shima 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 Yadegar Emam Khomeini Branch, Tehran, Iran Y1 - 2014 PY - 2014 VL - 1 IS - 1 SP - 1 EP - 9 KW - sensor KW - Nanotube KW - DFT KW - Aniline DO - 10.22034/ijnc.2014.7203 N2 - Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward aniline (C6H5NH2) 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 aniline on the pristine nanotubes is a bout -19.03kcal/mol. But when nanotube has been doped with Si and Al atomes, the adsorption energy of aniline molecule was increase. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -27.73kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for aniline and can be used in separation processes aniline. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of aniline an electrical signal is generating directly and therefore can potentially be used for aniline sensors. UR - https://www.ijnc.ir/article_7203.html L1 - https://www.ijnc.ir/article_7203_f51e3fd7dc9cd021dcebfab801167e58.pdf ER -