Electronic Structure of Polymerized C_60 Phases

摘要

The band structure and solid state electronic properties of three polymerized C_60 phases are investigated by a crystal orbital (CO) approach based on an intermediate neglect of differential overlap (INDO) Hamiltonian. We have considered a one-dimensional (1 D) body-centered orthorhomibic phases as well as two 2 D phases crystallizing in a body-centered tetragonal and a rhombohedral lattice. The CO results derived for the polymerized C_60 sys- tems are correlated with electronic structure data of the isotropic body-centered cubic van der Waals crystal.