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

• Published in: Structural chemistry Vol. 31; no. 5; pp. 1959 - 1967
• Main Authors: Abdolahi, Nafiseh, Javan, Masoud Bezi, Katin, Konstantin P., Soltani, Alireza, Shojaee, Shamim, Kaveh, Sara
• Format: Journal Article
• Language: English
• Published: New York Springer US 01-10-2020; Springer Nature B.V
• Subjects: Adsorption; Boron; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Density functional theory; Energy gap; Nanotubes; Optical properties; Original Research; Physical Chemistry; Theoretical and Computational Chemistry; BC; N nanotube; Density functional theory; Electronic structure, Optical structure; Adsorption; Thiazole
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-020-01557-1

Herein, we evaluated the adsorption of thiazole over the surface of BC
2
N 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 BC
2
N nanotube. Furthermore, we found that the adsorption energy of thiazole (state
II
) from its nitrogen head on the boron atom of BC
2
N 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 BC
2
N 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 BC
2
N nanotube are significantly altered on the adsorption of thiazole.