Adsorption Behavior, Electronical and Thermodynamic Properties of Ornidazole Drug on C60 Fullerene Doped with Si, B and Al: A Quantum Mechanical Simulation

In this research, we investigated the interaction behavior of ornidazole drug on the surface of pristine as well as doped C60 fullerene with Si, B and Al using density functional theory (DFT) at B3LYP/6-31G* level in gas phase and water. To study ornidazole adsorption properties on the C60, we replaced a carbon atom with B, Si and Al atoms. After optimization of the structures, various parameters such as HOMO and LUMO energies, gap energy, adsorption energy, chemical hardness, chemical potential, dipole moment, electrophilicity index and thermodynamics data were calculated. In contrast to the pristine C60, the binding energy of ornidazole to the doped fullerenes is much more negative and the HOMO–LUMO gaps are significantly enlarged. Our results show that doping may improve C60 drug delivery properties.