Stage-l Alkali Metal Graphite Intercalation Compounds: A First Principles Study
نویسندگان
چکیده
Using ab initio Density Functional Theory, we determine changes of the equilibrium structure of graphite due to charge transfer between the alkali intercalant atoms and the host layers. From our self-consistent calculations, we show for stage-l Li and K graphite intercalation compounds that there is a deviation from a universal relationship between charge transfer and the C-C bond length. We find the transferred charge, stemming from intercalant atoms, to be very localized at the carbon sites adjacent to the intercalants. Our results also include the activation energy Ea for the diffusion of Li atoms in the galleries of LiC6 . 62.20.Dc, 61.50.Lt, 66.30.Dn Typeset using REV'IEX
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