Theoretical study of structures and dynamic properties of Sc3@C82

To provide theoretical insight into the structures and properties of Sc3@C82, density functional calculations are carried out. The electronic structure is formally described as (Sc2+)3C826−. The three Sc atoms are highly stabilized inside the C82 cage, forming a triangle with long Sc–Sc distances which rotates rapidly. An interesting finding is that an unconventional C82 cage violating the isolated pentagon rule is even more stable for Sc3@C82.