A single-component molecular metal based on a thiazole dithiolate gold complex.
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.
Tenn
Nadine
N
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.
Bellec
Nathalie
N
Jeannin
Olivier
O
Piekara-Sady
Lidia
L
Auban-Senzier
Pascale
P
Iñiguez
Jorge
J
Canadell
Enric
E
Lorcy
Dominique
D