BEKAERT, Emilie; ROBERT, Florent; LIPPENS, Pierre Emmanuel; MÉNÉTRIER, Michel

doi:10.1021/jp100365u

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BEKAERT, Emilie
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

ROBERT, Florent
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]

LIPPENS, Pierre Emmanuel
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]

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Ce document a été publié dans

Journal of Physical Chemistry C. 2010, vol. 114, n° 14, p. 6749-6754

American Chemical Society

Résumé en anglais

Several Li−Sn crystalline phases, LiSn, Li7Sn3, Li5Sn2, Li13Sn5, Li7Sn2, and Li22Sn5, were prepared by ball-milling and studied by 7Li MAS NMR spectroscopy with silica as a diluting agent to avoid field penetration limitations. All phases except for LiSn exhibit exchanged NMR signals at room temperature for the various types of Li present in the unit cells, in the 10 to 100 ppm range. Electronic structure calculations based on first-principles method led to a rather good correlation between the participation of the Li 2s orbital to the density of states (DOS) at the Fermi level and the corresponding NMR Knight shift for the two Li crystallographic types in the case of LiSn, and for the weighted average of the different crystallographic types in the case of the NMR-exchanged signals for the other compounds.< Réduire

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Inorganic compounds

NMR

DFT calculations

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<sup>7</sup>Li NMR Knight Shifts in Li--Sn Compounds: MAS NMR measurements and correlation with DFT calculations

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Résumé en anglais

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