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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·cm−1) with a small activation energy. However, the single crystal conductivity is strongly pressure dependent reaching 1000 S·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.
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01151145
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Submitted on : Tuesday, May 12, 2015 - 2:51:56 PM
Last modification on : Saturday, September 19, 2020 - 3:28:19 AM

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Nadine Tenn, Nathalie Bellec, Olivier Jeannin, Lidia Piekara-Sady, Pascale Auban-Senzier, et al.. A Single-Component Molecular Metal Based on a Thiazole Dithiolate Gold Complex. Journal of the American Chemical Society, American Chemical Society, 2009, 131 (46), pp.16961-16967. ⟨10.1021/ja907426s⟩. ⟨hal-01151145⟩

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