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- W1766128512 abstract "In this communication we report on Quantum Mechanical, ab initio calculations, to investigate the migration of Na and K ions in the hexagonal tungsten bronzes. Comparison of the migration profile calculated for the bronzes with an idealised, Coulomb-only, description of the interaction between inserted ion and host oxide, allows a direct estimate of the steric repulsion energy; it is negligible in the case of Na, while it is calculated as 0.52 eV per inserted K ion in hexagonal K0.33WO3." @default.
- W1766128512 created "2016-06-24" @default.
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- W1766128512 date "1998-09-02" @default.
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- W1766128512 title "The importance of steric effects in the insertion compounds of transition metal oxides" @default.
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- W1766128512 doi "https://doi.org/10.1016/s0167-2738(98)00223-9" @default.
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