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Conduction Mechanisms in Crystalline LiPF6·PEO6 Doped with SiF62- and SF6
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
2005 (English)In: Chem. Mater, Vol. 17, no 14, 3673-3680 p.Article in journal (Refereed) Published
Abstract [en]

Molecular dynamics (MD) simulations have been made under imposed electric fields for crystalline LiPF6·PEO6, (LiPF6)1-x(Li2SiF6)x·PEO6, and (LiPF6)1-x(SF6)x·PEO6 for x = 0.01 under standard pressure and temperature conditions with the aim of identifying the conduction mechanisms in the systems. Contrary to the results of earlier experimental investigations where only cation mobility was observed, ionic transport is here found to occur in regions between the polymer hemi-helices, with a high transference number (0.9-1.0) for the PF6- anions.

Place, publisher, year, edition, pages
2005. Vol. 17, no 14, 3673-3680 p.
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Inorganic Chemistry
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URN: urn:nbn:se:uu:diva-74739DOI: doi:10.1021/cm0505401OAI: oai:DiVA.org:uu-74739DiVA: diva2:102649
Available from: 2005-11-09 Created: 2005-11-09 Last updated: 2011-01-11

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Brandell, DanielLiivat, AntiThomas, John Oswald

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