Molecular dynamics simulation of the LiPF 6 ·PEO 6 structure
2005; Royal Society of Chemistry; Volume: 15; Issue: 14 Linguagem: Inglês
10.1039/b417232a
ISSN1364-5501
AutoresDaniel Brandell, Anti Liivat, Heiki Kasemägi, Alvo Aabloo, J. O. Thomas,
Tópico(s)Inorganic Fluorides and Related Compounds
ResumoMolecular dynamics (MD) simulations have been performed for the crystalline LiPF6·PEO6 system at ambient temperature in an effort to model the detail of its atomic-level structure and dynamics. Start coordinates were taken from the neutron powder diffraction analysis of Gadjourova et al., Chem. Mater., 2001, 13, 1282 (ref. ). Polymer-chain conformation, Li+-ion coordination and thermal displacement parameters are compared with experimentally determined values; the differences found are rationalised in terms of differences between the infinite-chain models investigated (both experimental and theoretical) and the finite chain-length material studied.
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