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Title

Stable Metallic State of a Neutral-Radical Single-Component Conductor at Ambient Pressure

AuthorsLe Gal, Yann; Roisnel, Thierry; Auban-Senzier, Pascale; Bellec, Nathalie; Íñiguez, Jorge ; Canadell, Enric ; Lorcy, Dominique
KeywordsGold bis(dithiolene) complexes
Augmented-wave method
Bond ground-state
Molecular conductors
Electronic structure
Dithiolene complexes
Issue Date6-Jun-2018
PublisherAmerican Chemical Society
CitationJournal of the American Chemical Society 140(22): 6998-7004 (2018)
AbstractMolecular 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.
Publisher version (URL)http://dx.doi.org/10.1021/jacs.8b03714
URIhttp://hdl.handle.net/10261/167548
ISSN0002-7863
Appears in Collections:(ICMAB) Artículos
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