Vinyl chloride adsorption onto the surface of pristine, Al-, and Ga-doped boron nitride nanotube: A DFT study
Introduction
After the emergence of density functional theory (DFT) due to its high computational power for large molecules as well as its considerable accuracy and speed, a suitable framework was provided for the theoretical studies of chemical systems. Many scientists today use this method to understand the properties of chemical structures. Meanwhile, theoretical studies on nanoscale structures have found an extraordinary place in computational chemistry, and researchers have used numerous computational methods to study intermolecular interactions to design tools that have better accuracy and performance [[1], [2], [3], [4], [5]]. A variety of nanomaterials have been considered for the construction of sensors with high measurement accuracy, extreme insensitivity to temperature, very low response time, low production costs, and resistant to harsh environmental conditions [[6], [7], [8], [9], [10], [11], [12]].
Different of methods have been used in theoretical studies to improve the sensitivity of the adsorption process in nanomaterials such as metal doping [[13], [14], [15]], surface defect [[16], [17], [18]], transition metal decoration [19,20], etc. Impurities introduced to the nanomaterial wall change the energy gap, and also dramatically change its morphology. Lin et al. provides a comprehensive study on the effect of transition metal decoration to boron nitride nanotube [21]. Studies have shown that even the introduction of non-metals such as oxygen can activate the surface of nanomaterials [22]. Demonstrating the benefits of dopant element, we can point out that by reducing the electrical resistance, impurity-decorated nanomaterials can generate a stronger signal in the circuit. Therefore, compared to pure nanomaterials, it can be said that decorated nanomaterials have a higher efficiency [23]. Aluminum and gallium and germanium are the elements that have been widely used to activate the surface of nanotubes in theoretical studies [[24], [25], [26], [27]].
Following the discovery of boron nitride nanotubes in 1994 by Rubio et al. [28] and its synthesis by Chopra et al., In 1995 [29,30], Deca et al., Interactions between (10,0) and (10, 5) nanotubes 5) reported with the drug molecule isoniazid (INH); they showed that the binding energy of INH to BNNT (5,5) was slightly more significant than BNNT (10,0) [31]. Mukhopadhyay et al. Showed that by adsorption of tryptophan (non-polar amino acid), sparic acid and arginine (polar amino acid) on BNNTs, a strong bonding energy between polar amino acids on the surface of boron nitride nanotubes is being observed [32]. Peyghan et al. investigated the absorption and electrical structure of BNNT (6.0) imidazole molecule in gaseous and soluble phases. They found that imidazole adsorption had no significant effect on the electrical structure of BNNT [33]. Yang et al. performed the interaction between BNNTs with biological molecules using DFT calculations [34]. Anota et al. investigated the interaction between BNNT and metformin using DFT methods [35]. Recently, the interaction between the uracil molecule with BNNT (n, 0) has been investigated by Mirzai et al. [36]. After the widespread use of boron nitride nanotube, there are lots of theoretical investigation on the adsorption of different molecules onto the surface of different nanostructures like aluminun nitride, silicon carbid, etc [5,[10], [11], [12],[37], [38], [39], [40]].
This article encompasses a comprehensive study to investigate the intermolecular interactions of the VCM gas molecule with pristine BNNT plus nanotubes doped with Al and Ga elements. The details information about the computational level was given in section 2. The result and discussion section has been divided in 4 separate subsections: Geometric Surveys (3.1.), which provides insights about bond length and other geometry properties as well as introducing the levels of study for optimizing all structures; Electronic Structure (3.2.) that discusses about DOS and energetic properties results; NBO analysis (3.3.) and QTAIM analysis (3.4) are provided to show the nature of intermolecular interactions between two fragments. We tried to provide a brief theory for each part using useful references and avoided to bring boring description. And finally, the conclusion section briefly refers to all the findings in this study.
Section snippets
Computational details
The PBE0 functional together with 6-311G(d) basis set were selected at the first stage to start the geometry optimization process of the isolated and complex structures. All of the structures were re-optimized using robust methods like M06–2X, ωB97XD, and B3LYP-D3. Head-Gordon et al. [41] invented the ωB97XD functional to account for the effect of long-range interactions as well as the dispersion corrections. Among Minnesota 06 suit, which is developed by Truhlar et al. [42], the global hybrid
Conclusion
The intermolecular interactions between the VCM gas molecule and BNNT, BNAlNT, and BNGaNT were studied by the DFT framework in vacuum condition. All molecular structures optimized at PBE0, ωB97XD, M06–2X, and B3LYP-D3 functionals together wit a 6-311G(d) basis set. Relaxed structures obtained from ωB97XD/6-311G(d) were chosen for population analysis calculations. Results of adsorption energy show that among the nanotubes, the interaction of BNGaNT and gas (about −0.843 eV) is higher than the
Declaration of competing interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Acknowledgements
I would like to thank the Solid-State Theory Group at the Physics Department at the Universita’ degli Studi di Milano-Italy for providing computational facilities.
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