Theoretical prediction of the structures and properties of metal sulfide fullerene Sc2S@C80

Sc2S@C80 has been detected but not been isolated and characterized. DFT calculations demonstrate that Sc2S prefers to be encapsulated inside D5h-C80 and C2v-C80, and the two lowest-energy isomers of Sc2S@C80 may coexist in the soot. The calculations reveal that Sc2S@C80 may have different properties from those usual C80-based metallofullerenes.