Boron nitride (BN) nanostructures have many advantages owing to their exceptional stability, large band gap and high thermal conductivity [1]. B12N12 fullerene-like nanocluster is one of the most interesting examples of these nanostructures which has significant applications in various fields such as drug delivery [2]. This spherical nanocluster with Td symmetry is composed of six square rings and eight hexagon rings. In the present research, by means of density functional theory calculations, electronic properties and adsorption of amantadine drug, which is used to treat Parkinson and hepatitis diseases, on the surfaces of pristine, Al and Ga doped B12N12 nanocages were investigated in both gas and water phases. After optimization all structures, it was found that drug molecule can be adsorbed chemically via its nitrogen atom on the surface of pristine nanocage and doping of aluminum and gallium atoms in the position of boron atom of B12N12 leads to enhancement of adsorption and considerable variation of band gap energy (Eg) in both gas and water phases. The results reveal that AlB11N12 has the highest value of Eads while GaB11N12 show the highest variation of Eg. Also, the calculated results show that adsorption process is stronger in the water media than gas phase. Consequently, it was suggested that Al and Ga doping can be effective strategy to improve adsorption and sensing ability of B12N12 nanocage toward amantadine drug.
