Change in band structure of orthorhombic Rb 1C 60 with the chain rotation modeling merohedral disorder

Abstract

Change in the band structure of orthorhombic Rb 1C 60 (o-Rb 1C 60)) caused by the rotation of one of the two kinds of C 60 polymer chains has been examined on the basis of the tight-binding calculation including both σ and π electrons. This rotation models merohedral disorder in this substance and the band-structure analysis has indicated that the chain rotation causes drastic variation of the highest occupied (HO) bandwidth. It has been suggested that such change influences on the dimensionality of the electronic properties of o-Rb 1 C 60.