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

Sc2S@C80 has been detected but not been isolated and characterized. To investigate the structures and properties of Sc2S@C80, a density functional theory study on fullerene C80 and metallofullerene Sc2S@C80 was carried out. The calculations demonstrate that Sc2S prefers to be encapsulated inside D5h-C80 and C2v-C80, instead of the well-known Ih-C80. The two lowest-energy isomers of Sc2S@C80 may coexist in the soot. The calculations reveal that there exists strong covalent interaction between the cage and Sc2S cluster, suggesting Sc2S@C80 may have different properties from those usual C80-based metallofullerenes. Raman spectra are provided to help future experimental identification of Sc2S@C80.