The study of thiazole adsorption upon BC 2 N nanotube: DFT/TD-DFT investigation
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ORIGINAL RESEARCH
The study of thiazole adsorption upon BC2N nanotube: DFT/TD-DFT investigation Nafiseh Abdolahi 1 & Masoud Bezi Javan 2 & Konstantin P. Katin 3,4 & Alireza Soltani 1 & Shamim Shojaee 5 & Sara Kaveh 5 Received: 30 January 2020 / Accepted: 8 May 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Herein, we evaluated the adsorption of thiazole over the surface of BC2N nanotube using PBE and M06-2X functionals and 6311G** 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. Keywords BC2N nanotube . Thiazole . Adsorption . Density functional theory . Electronic structure, Optical structure
Introduction Thiazoles (C3NH3S) and their derivatives have been regularly discovered as a vital compound of novel and structurally various accepted products that reveal numerous biological behavior such as thiamine, penicillin G, amphetamine drugs, and vitamin B1 which are served as an electron descend. They are used as systematic reagents and lively center in the study of important evolution of metals such as cadmium, lead, copper, and gold [1–3]. Thiazole coenzyme structure is most for decarboxylation of α-ketoacids [4]. Thiazole is a heterocyclic
* Alireza Soltani [email protected]; [email protected] 1
Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran
2
Department of Physics, Faculty of Sciences, Golestan University, Gorgan, Iran
3
Nanoengineering in Electronics, Spintronics and Photonics, Institute National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow, Russia 115409
4
Laboratory of Computational Design of Nanostructures, Nanodevices, and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth Aviatorov str. 14/55, Moscow, Russia 119620
5
Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran
compound that contains anti-inflammation, anti-hypertension, antibacterial, and anti-human immunodeficiency virus effects [5–8]. In later years, significant efforts led to the creation of tube-like structures. The full substitute for carbon in the CNT construction, as a result of alternating boron and nitrogen atoms, leads to the configuration of boron nitride nanotubes (BNNTs) with relatively diverse electronic properties while compared with its carbon-based analog [9–15]. BN nanotubes are also semi-conductive with an energy gap of 5.5 eV [16, 17]. The electronic properties of nanos
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