Density functional theory (DFT) calculations were implemented to investigate the interaction of the bowl-shaped B36 cluster with B38 borofullerene. The binding energies, charge transfer, the shortest interaction distance and HOMO–LUMO gap energies of B36-B38 complex were obtained. In the most stable configuration of the mentioned system, it is observed that borofullerene prefers to interact from its hexagonal hole with the quasi-planar cluster via its concave side of central vacancy. This result is verified by the greater absolute values for binding energy and charge transfer. Furthermore, the sensing ability of optimal B36-B38 complex is confirmed due to its high energy gap variation respect to the isolated molecules.
