Electronic structures of metallocene-containing polymers

The band structures of polymers containing first row transition metal metallocenes were calculated using the one-dimensional tight-binding crystal orbital method along with the extended Hückel approximation. The metallocene polymers, except for ferrocene and chromocene polymers, possessed a partially occupied band. The ferrocene and chromocene polymers exhibit semiconductor character. Cobaltocene, nickelocene, and vanadocene polymers have a metallic character. The manganocene polymer has a partially occupied band that is localised. A change in the band structures of the metallocene polymers was compatible with an alternation of the energy levels of the 3dz2 band of the transition metals.