LAUSR

Abstract In order to study the structure and properties of metallofullerene Sc2O2@C80, the isomers of Sc2O2@C80 were screened by systematic density functional theory calculations. The calculations show that the energy order of Sc2O2@C80 changes remarkably compared with their corresponding empty cages and the two lowest-energy isomers are Sc2O2@C80:31918 and Sc2O2@C80:31921. Structural analysis demonstrates that the encaged Sc2O2 cluster is an irregular square, remarkably different from those of Sc2C2@Cn with similar encaged clusters. The relative concentration of Sc2O2@C80 at temperature from 0 to 5000 K was evaluated and the results show that the first two favored isomers can exist at high temperature. IR spectra of the two most favored isomers are simulated. These results can provide help for the experimental determination of Sc2O2@C80 in the future.