A single-component molecular metal based on a thiazole dithiolate gold complex.

Abstract

A single component molecular conductor has been isolated from electrocrystallization of the monoanionic gold bis(dithiolene) complex based on the N-ethyl-1,3-thiazoline-2-thione-4,5-dithiolate (Et-thiazdt) ligand. The crystal structure of the system exhibits layers built from parallel uniform one-dimensional stacks of the planar molecule. At room temperature and ambient pressure the system is semiconducting (0.33 S x cm(-1)) with a small activation energy. However, the single crystal conductivity is strongly pressure dependent reaching 1000 S x cm(-1) at 21 kbar. At 13 kbar there is a crossover between semiconducting and metallic regimes. Thus, the present system is the first well characterized single-component molecular metal without TTF dithiolate ligands. First-principles DFT calculations show that the ground state is antiferromagnetic with a very small band gap. A simulation of the effect of pressure on the electronic structure provides a rationale for the observed variations of the conductivity and gives insight on how to further stabilize the metallic state of the system.

DOI: 10.1021/ja907426s

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@article{Tenn2009ASM, title={A single-component molecular metal based on a thiazole dithiolate gold complex.}, author={Nadine Tenn and Nathalie Bellec and Olivier Jeannin and Lidia Piekara-Sady and Pascale Auban-Senzier and Jorge {\'I}{\~n}iguez and Enric Canadell and Dominique Lorcy}, journal={Journal of the American Chemical Society}, year={2009}, volume={131 46}, pages={16961-7} }