Computational prediction of endohedral dimetalloborofullerenes M2@B80 (M = Sc, Y)

•The possibility of realizing Sc2@B80 and Y2@B80 is explored by theory for the first time.•The charge-transfer and intramolecular interactions are disclosed in detail.•The motion of two metals in B80 framework is found for the first time.•The possibility of Sc2@B80 as a single molecular magnetic switch is proposed for the first time.