A density functional theory study of the alkali metal graphite intercalation compounds using model complexes

To analyze the electronic state of alkaline metal-graphite intercalation compounds (AM-GIC), model complexes where two aromatic molecules coordinate to an alkaline metal center (Li, K, Rb, and Cs) were employed, and their geometry optimization, population analysis, and donor-accepter interaction ana...

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Veröffentlicht in:	TANSO 2008/06/16, Vol.2008(233), pp.124-130
Hauptverfasser:	Oshima, Masato, Takeda, Kaoru, Okabe, Yusuke, Matsumoto, Rika
Format:	Artikel
Sprache:	eng
Schlagworte:	Alkali metal Computational chemistry Graphite Intercalation Reaction mechanism
Online-Zugang:	Volltext
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