Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5391539 | Chemical Physics Letters | 2007 | 4 Pages |
Abstract
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.
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Authors
Yukihito Matsuura, Kimihiro Matsukawa,