After Sc2C2 cluster was encaged, the degeneracy of energy splits, and HOMO-LUMO energy gap becomes smaller than that of the pure C84 cage which suggests Sc2C2@C84 has higher reactivity than C84 cage.

• 内掺Sc_2C_2后，原先C_(84)的能级简并度消除，HOMO与LUMO间的能系变小，说明Sc_2C_2C_(84)比C_(84)具有更大的反应活性；