Article ID Journal Published Year Pages File Type
5391539 Chemical Physics Letters 2007 4 Pages PDF
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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