Since after discovery of fullerene (C60) in 1985, various efforts were made on other fullerenes derivatives, including C20, C24, C30, C70, due to their unique physicochemical properties and potential applications as electronic, optic and magnetic materials [1‒2]. Fullerene C24 represents one of the most active classes of nanostructures, and it has been used as an active material for important applications such as adsorbent or detector of toxic gas and drug delivery [3‒4]. In the current work, we decide to investigate the interaction and adsorption of Sulfacetammide (SUL) drug on the surface C24 nano cage. For this aim, we consider different positions for adsorbing drug on the surface of nanocage and after optimizing all structures, the stable structures are selected. The selected structures are optimized at WB97XD/6-31G (d, P) level of DFT theory. From optimized structures the thermodynamic parameters, quantum parameters involve HOMO and LUMO orbital and gap energy, nonlinear optical (NLO) such as polarizability and hyperpolarizibility parameters, Uv-visible transition state and, atom in molecule (AIM) parameters are calculated and results are analyzed. The calculated results indicate that the adsorption of Sulfacetammide drug on the surface of C24 nanocage is favourable in view of thermodynamic approach. So the C24 nanocage can be used as delivery of SUL drug in the biological systems. On the other hand, the AIM results demonstrate that the adsorption of drug on the surface of nanocage is covalence bonding type. The NLO results reveal that the first polarizability and hyperpolarizibility values of SUL&C24 complex alter slightly from original state and the optical properties of system are almost unchanged. Moreover, the electrical properties of system change significantly from original state and this result confirm that the C24 nanocage is a good candidate to detect of SUL in biological system.
