The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAI
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ORIGINAL RESEARCH
The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study Mohsen Doust Mohammadi 1 & Hewa Y. Abdullah 2 Received: 22 July 2020 / Accepted: 16 September 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In the present investigation, the feasibility of detecting the bromochlorodifluoromethane (BCF) gas molecule onto the outer surface of pristine single-wall silicon carbide nanotube (SiCNT), as well as its germanium-doped structures (SiCGeNT), was carefully evaluated. For achieving this goal, a density functional theory level of study using the Perdew, Burke, and Ernzerhof exchange-correlation (PBEPBE) functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP, CAM-B3LYP, ωB97XD, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single-point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBEPBE/6-311G(d) method, and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor-acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorping of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. The doped nanotubes have a very high adsorption energy compared with pristine nanotube. Generally, it was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes and decrease the HOMO-LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors to detect BCF gas. Keywords Bromochlorodifluoromethane . BCF . Silicon carbide . Nanotube . Density functional theory . Freon 12B1 . Natural bond orbital
Introduction The nanomaterials are structurally divided into carbon and non-carbon materials. Carbon nanotube (CNT), which is an allotrope of carbon, was first discovered independently by Iijima et al. [1] and Bethune et al. [2] in 1991 in soot from carbon discharge in a neon-containing medium [3–7]. The CNT, according to its (n,m) type, presents * Hewa Y. Abdullah [email protected] 1
School of Chemistry, College of Science, University of Tehran, Tehran 14176, Iran
2
Physics Education Department, Faculty of Education, Tishk International University, Erbil 44001, Iraq
stupendous mechanical [8–10], electromagnetic [11–15], and chemical [16–19] properties, and it plays a significant role in various branches of technology. One of the most applicable binary carbide-derived carbons of CNT with extensive properties is silicon carbide nanotube (SiCNT) [20]. There have also been wides
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