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Título: | Stable Metallic State of a Neutral-Radical Single-Component Conductor at Ambient Pressure |
Autor: | Le Gal, Yann; Roisnel, Thierry; Auban-Senzier, Pascale; Bellec, Nathalie; Íñiguez, Jorge CSIC ORCID; Canadell, Enric CSIC ORCID; Lorcy, Dominique | Palabras clave: | Gold bis(dithiolene) complexes Augmented-wave method Bond ground-state Molecular conductors Electronic structure Dithiolene complexes |
Fecha de publicación: | 6-jun-2018 | Editor: | American Chemical Society | Citación: | Journal of the American Chemical Society 140(22): 6998-7004 (2018) | Resumen: | Molecular 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. | Versión del editor: | http://dx.doi.org/10.1021/jacs.8b03714 | URI: | http://hdl.handle.net/10261/167548 | ISSN: | 0002-7863 |
Aparece en las colecciones: | (ICMAB) Artículos |
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