title: 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.
authors.affiliation: Sciences Chimiques de Rennes, UMR 6226 CNRS-Universite de Rennes 1, Matiere Condensee et Systemes Electroactifs (MaCSE), Campus de Beaulieu, Bat 10A, 35042 Rennes cedex, France.
authors.forename: Nadine
authors.initials: N
authors.lastname: Tenn
authors.forename: Nathalie
authors.initials: N
authors.lastname: Bellec
authors.forename: Olivier
authors.initials: O
authors.lastname: Jeannin
authors.forename: Lidia
authors.initials: L
authors.lastname: Piekara-Sady
authors.forename: Pascale
authors.initials: P
authors.lastname: Auban-Senzier
authors.forename: Jorge
authors.initials: J
authors.lastname: Iñiguez
authors.forename: Enric
authors.initials: E
authors.lastname: Canadell
authors.forename: Dominique
authors.initials: D
authors.lastname: Lorcy