Density functional theory of Polonium-doped endohedral fullerenes Po@C60

Structural and electronic properties of endohedral Po@C60 are studied with density functional theory method. The results show that the triplet structure with Po occupies the center of the fullerene cage is the ground state of this endohedral fullerene. And Po approximately keeps its atomic electronic configuration. Po@C60 could be candidates as metallofullerene radiotracers and radiopharmaceuticals in the field of nuclear medicine.