Band structure of linear organometallic chains

摘要

A band structure of the infinite linear organometallic chain, which is considered to be the limiting case of linear metal (Cr, Co and Ni) complexes with ligands, has been investigated using the tight-binding calculation including both sigma and pi electrons. From the band structures, we predict the electronic properties of the organometallic chain. A linear Ni chain has a direct semiconductor gap with a narrow bandwidth for the highest occupied band, whose molecular orbital is localised on the ligand strands. On the other hand, a linear Cr or Co chain exhibits a metallic character that is dependent on the delocalised 3d orbitals. (C) 2007 Elsevier Ltd. All rights reserved.