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

In the current work, the adsorption of sulfamide drug onto the exterior surface of four fullerene-like nanocages, including AlN, AlP, BN, and BP 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 AlN, AlP, BN, and BP nanocages through the oxygen and hydrogen atoms with releasing energies of -47.27, -34.