Structure and short timescale ion dynamics of potassium-ammonia graphite intercalation compounds

Structure and short timescale ion dynamics of potassium-ammonia graphite intercalation compounds

We present Generalized Gradient Corrected Density Functional Theory (DFT) calculations of the static and dynamic properties of stage-I potassium and potassium-ammonia graphite intercalation compounds KC8 and KC24(NH3)x, with x = 0, 1, 2, 3, 4, 4.5, 5. For each system, a full geometry optimization wa...

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Bibliografiske detaljer
Main Authors:	Bernasconi, L, Madden, P
Format:	Journal article
Sprog:	English
Udgivet:	2002

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