Theoretical studies on electronic states of Rh-C60

The electronic states of a rhombohedral C 60 phase (Rh-C 60 ) was discussed theoretically by ab initio band calculations. Under the assumption that all C-C bonds were 1.4A, sp 2 -sp 3 rehybridization between C 60 molecules was not observed. From the calculated band structure, interactions among C 60 became conduction band. This band was stabilized by a distortion of C 60 cage, and the Rh-C 60 phase became metalic finally.