Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study

Abstract

Nowadays, nanostructures such as nanotubes and nanosheets are widely used in industry, especially the medical industry, for drug delivery, prevention and treatment. In the present investigation, the feasibility of detecting the amantadine gas molecule onto the outer surface of pristine single layer boron nitride nanosheet, as well as its aluminum (Al)-, gallium (Ga)-, phosphorus (P)-, and arsenic (As)-doped structures, was carefully evaluated. For achieving this goal, a periodic boundary condition density functional theory level of study using the HSEH1PBE functional together with a 6-311G (d) basis set has been used. Subsequently, the B3LYP-D3, wB97XD, and M062X functionals with a 6-311G (d) basis set were also employed to consider the single point energies. Subsequently, the B3LYP-D3 (BJ)/6-31G (d) method was also used to consider the contribution of scattering interactions to energy analyzes, natural bond orbital and quantum theory of atoms in molecules and the results were compatible with the electronic properties. In this regard, the total density of states, 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 calculations and analyses denote that by adsorbing of the amantadine molecule onto the surface of pristine boron nitride nanosheet, the adsorption is of the type of physical adsorption and van der Waals interactions. Among the doped nanotubes, gallium-doped nanotube has a very high adsorption energy compared to other elements, and is expected to be chemically adsorbed in this case and appears to be a suitable drug delivery option.