The computational quantum mechanical study of sulfamide drug adsorption onto X12Y12 fullerene-like nanocages: detailed DFT and QTAIM investigations

Abstract

In the current work, the adsorption of sulfamide drug onto the exterior surface of four fullerene-like nanocages, including Al12N12, Al12P12, B12N12, and B12P12, was studied by employing density functional theory (DFT) and the quantum theory of atom in the molecule (QTAIM) calculations. Our calculations revealed that the sulfamide drug connects to the Al, B, P, and N atoms of Al12N12, Al12P12, B12N12, and B12P12 nanocages through the oxygen and hydrogen atoms with releasing energies of −47.27, –34.59, –28.13 and –9.45 kcal/mol, respectively. Upon the sulfamide drug adsorption onto the stated nanocages, the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were significantly changed, resulting in a decrease in the values of bandgap (E g) that caused enhance in their electrical conductivity. This trend illustrated that all the stated nanocages may be potential electronic sensors as well as suitable candidates for the delivery of sulfamide drug in the biological system. Finally, The QTAIM analysis was investigated for both types of structural aspects and electronic properties (such as ρ, "∇" ^"2" ρ, G(r), V (r) and H(r)) associated with adsorption of sulfamide molecule on the stated nanocages.