Hartwigsen, C.; Witschel, Wolfgang; Spohr, Eckhard:
Ab initio study of structural properties of stage-1 alkali graphite intercalation compounds
1997
In: Berichte der Bunsen-Gesellschaft : physical chemistry, chemical physics, Jg. 101 (1997), Heft 5, S. 859 - 862
Artikel/Aufsatz in Zeitschrift / Fach: Chemie
Fakultät für Chemie
Titel:
Ab initio study of structural properties of stage-1 alkali graphite intercalation compounds
Autor(in):
Hartwigsen, C.; Witschel, Wolfgang; Spohr, Eckhard im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen
Erscheinungsjahr:
1997
Erschienen in:
Berichte der Bunsen-Gesellschaft : physical chemistry, chemical physics, Jg. 101 (1997), Heft 5, S. 859 - 862
ISSN:
Signatur der UB:
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Abstract:

First-principles electronic structure calculations are carried out for the stage-1 alkali graphite intercalation compounds LiC6 and XC8 (X = Li, Na, K, Rb and Cs). Lattice constants and atomic positions are determined by total energy minimization. It is demonstrated that the experimentally observed AA stacking order of the graphite host is partly a consequence of the electronic charge transfer from the alkali atoms to the graphite host.