Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM

Abstract

In the present investigation, the feasibility of detecting the 1-chloro-1,2,2,2-tetrafluoroethane gas molecule on the outer surface of pristine single-walled boron nitride nanotube, as well as its aluminium- and gallium-doped structures, was carefully evaluated. For achieving this goal, a periodic boundary condition density functional theory level of study using both HSE06 and B3LYP-D3 functionals together with a 6-311G(d) basis set has been used. Subsequently, the 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 and quantum theory of atoms in molecules were implemented by using the HSE06/6-311G(d) method and the results were compatible with the electronic properties. In this regard, the total density of state, the Wiberg bond index, 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 show that by adsorbing of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong chemical adsorption. Between the doped nanotubes, aluminium-doped nanotube has very high adsorption energy compared with gallium. 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.