ORIGINAL RESEARCH The study of thiazole adsorption upon BC 2 N 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 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. Keywords BC 2 N nanotube . Thiazole . Adsorption . Density functional theory . Electronic structure, Optical structure Introduction Thiazoles (C 3 NH 3 S) and their derivatives have been regularly discovered as a vital compound of novel and structurally var- ious accepted products that reveal numerous biological behav- ior such as thiamine, penicillin G, amphetamine drugs, and vitamin B 1 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, cop- per, and gold [1–3]. Thiazole coenzyme structure is most for decarboxylation of α-ketoacids [4]. Thiazole is a heterocyclic 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 nanostructure material can therefore be considerably adapted to the existence of defects, more than ever as substitution dopants are incorporated into the honeycomb structure [18–20]. In addition to BNNTs, oth- er types of nanotubes such as B–C–N nanotubes have been synthesized by electrical arc discharge, pyrolysis, laser abla- tion, and other recently with laser vaporization, motivating a large number of theoretical investigations [21–27]. The BC 2 N nanotube is well known as one of the most stable forms of the BCN layers based and nanotube class which shows acceptable features including low toxicity, high oxidative stability, and optoelectronic properties [28, 29]. In a theoretical study in 2003, Schmidt et al. showed that the beginning of substitution of C impurities in a BNNT structure induces an important decrease of the configuration energy when compared with other types of national defects [30]. Also, the first-principles calculations by Wu et al. showed that the substitution of C atoms can produce spontaneous magnetization [31]. Some time ago, B – C– N thin films with diverse chemical * Alireza Soltani Alireza.soltani46@yahoo.com; alireza.soltani@goums.ac.ir 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 Structural Chemistry https://doi.org/10.1007/s11224-020-01557-1