Obviously, due to the distribution characteristics of the vdW caused by the unique structure of the C22, this cyclocarbon can significantly promote the complexation between two fullerenes. In sharp contrast to the case of 2C60@C22, in 2C60@C30, the region with a significantly negative vdW potential of C30 covers nearly half of the atoms of one C60 fullerene, while for another fullerene, only a small portion can be covered. This is the main reason why the