Charge Delocalization, Oxidation States, and Silver Mobility in the Mixed Silver–Copper Oxide AgCuO2¤

Charge Delocalization, Oxidation States, and Silver Mobility in the Mixed Silver–Copper Oxide AgCuO2¤

Scientific Highlights Methodologies for materials science and nanotechnology 24 May 2019 229 hits icmabcsic

Abel CarrerasSergio ConejerosAgustín CamónAlberto GarcíaNieves Casañ-Pastor*Pere Alemany*, and Enric Canadell* Inorg. Chem.,

 DOI: 10.1021/acs.inorgchem.9b00662

Because of the overlap between Cu and Ag d-based bands, AgCuO2 must exhibit metallic conductivity and the transition-metal atoms hold noninteger oxidation states. Phonon dispersion calculations and molecular dynamics simulations confirm the stability of the structure, although pointing out that sliding of the silver chains should be an easy motion.

Charge Delocalization, Oxidation States, and Silver Mobility in the Mixed Silver–Copper Oxide AgCuO2¤
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