Conduction Mechanisms in Crystalline LiPF6·PEO6 Doped with SiF62- and SF6
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- 作者：D. Brandell ; A. Liivat ; A. Aabloo ; and J. O. Thomas
- 刊名：Chemistry of Materials
- 出版年：2005
- 出版时间：July 12, 2005
- 年：2005
- 卷：17
- 期：14
- 页码：3673 - 3680
- 全文大小：463K
- 年卷期：v.17,no.14(July 12, 2005)
- ISSN：1520-5002
文摘
Molecular dynamics (MD) simulations have been made under imposed electric fields for crystallineLiPF6·PEO6, (LiPF6)1-x(Li2SiF6)x·PEO6, and (LiPF6)1-x(SF6)x·PEO6 for x = 0.01 under standard pressureand temperature conditions with the aim of identifying the conduction mechanisms in the systems. Contraryto the results of earlier experimental investigations where only cation mobility was observed, ionic transportis here found to occur in regions between the polymer hemi-helices, with a high transference number(0.9-1.0) for the PF6- anions.