DFT were put into practice to study the nature of the intermolecular interactions between 1-Chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gas molecule and pristine, aluminium, and galium doped single-walled boron nitride nanosheets (BNNS). For performing optimization process, various functionals including PBE0, M06-2X, ωB97XD, and B3LYP-D3 were applied on both of the isolated and complex structures. All of the functionals were used together with split-valence triple-zeta basis sets with d-type Cartesian-Gaussian polarization functions (6-311G(d)). To consider the electronic structure, DOS analysis were employed. NBO, QTAIM, and NCI analyses were also taken on board to discover the nature of intermolecular interactions between gas and nanosheets using the same level of theory. The results of electronic structure calculations as well as population analyses has been carefully tabulated and partially depicted. The HOMO-LUMO energy gap was dramatically changed when the dopant atom added to the BNNS. It means the impurity can improve the sensivity and reactivity of the pristine nanosheet; therefore, by absorbing the HCFC-124 onto the surface of the titled nanosheets, a salient signal can produce in a typical electronic circuit. Among all of the absorbents, Al-doped BNNS shows the most favorable material to design a nanosensor for the studied gas molecule.
Keywords: Boron Nitride Nanosheet; 1-Chloro-1,2,2,2-tetrafluoroethane; HCFC-124; Freon 124; Natural Bond Orbital.
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Doust Mohammadi, M.; Abdullah, H. Y. Beilstein Arch. 2020, 2020139. doi:10.3762/bxiv.2020.139.v1
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