ja8b03714_si_002.cif (408.92 kB)
Stable Metallic State of a Neutral-Radical Single-Component Conductor at Ambient Pressure
dataset
posted on 2018-05-07, 00:00 authored by Yann Le Gal, Thierry Roisnel, Pascale Auban-Senzier, Nathalie Bellec, Jorge Íñiguez, Enric Canadell, Dominique LorcyMolecular
metals have been essentially obtained with tetrathiafulvalene
(TTF)-based precursors, either with multicomponent ionic materials
or, in a few instances, with single-component systems. In that respect,
gold bis(dithiolene) complexes, in their neutral radical state, provide
a prototype platform toward such single-component conductors. Herein
we report the first single-component molecular metal under ambient
pressure derived from such Au complexes without any TTF backbone.
This complex exhibits a conductivity of 750 S·cm–1 at 300 K up to 3800 S·cm–1 at 4 K. First-principles
electronic structure calculations show that the striking stability
of the metallic state finds its origin in sizable internal electron
transfer from the SOMO-1 to the SOMO of the complex as well as in
substantial interstack and interlayer interactions.