Influence of B, Ga and In impurities in the structure and electronic properties of alumina nanoball

The structure and electronic properties of Al20O30, B20O30, Ga20O30 and In20O30 fullerene shape nanoballs were calculated at B3LYP and HF levels of theory (6-31++G∗∗/LANL2DZ(d)). The effects of B, Ga and In impurities in the shell of alumina nanoball were investigated. These results show that the substitutional doping of Al20O30 with B and In atoms lead to split of HOMO, while Ga impurity did not change the electronic structure. The calculated electronic structure and simulated scanning tunneling microscopy (STM) images predicted that B20O30 and Al20O30 have more propensities to form endohedral complexes; while, Ga20O30 and In20O30 have more tendencies to construct exohedral complexes.