DFT investigation of endohedral boron oxide nanocapsules: Encapsulation of He, Ne, Ar, H, N, and Cl atoms

► Electronic structure and stabilization energy of fullerene shape boron oxide nanocapsules (X@B20O30). ► Encapsulation of He, Ne, Ar, H, N, and Cl atoms. ► Boron oxide buckyball are potential candidate for gas storage.