科研之友
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摘要
Geometries and properties of complexes of transition metals with extended-TTF dithiolate ligands were investigated by density functional theory. The effects of metal replacement and ligand modification on the structures and properties were explored. The results indicate that the HOMO-LUMO gaps in these complexes are very small. The complexation of transition metals with the extended TTF dithiolate ligand as well as the oxidation of complex plays an important role in reducing the HOMO-LUMO gap.
- 出版日期2008-8
- 单位厦门大学
