The study of thiazole adsorption upon BC2N nanotube: DFT/TD-DFT investigation

摘要

Herein, we evaluated the adsorption of thiazole over the surface of BC2N nanotube using PBE and M06-2X functionals and 6-311G** standard basis set. We considered one and two thiazole molecules over the outer sidewall of BC2N nanotube. Furthermore, we found that the adsorption energy of thiazole (state II) from its nitrogen head on the boron atom of BC2N nanotube is greater than other states (about - 0.90 eV by PBE and - 1.09 eV by M06-2X functional). It was found that the energy gap of BC2N nanotube is significantly reduced from 0.61 to 0.25 eV after the thiazole adsorption (state II). Our results also indicated that the electronic and optical properties of BC2N nanotube are significantly altered on the adsorption of thiazole.