Hartwigsen, C.; Witschel, Wolfgang; Spohr, Eckhard:
Ab initio study of structural properties of stage-1 alkali graphite intercalation compounds
In: Berichte der Bunsen-Gesellschaft für physikalische Chemie, Jg. 101 (1997), Heft 5, S. 859 - 862
1997Artikel/Aufsatz in Zeitschrift
ChemieFakultät für Chemie
Damit verbunden: 1 Publikation(en)
Titel:
Ab initio study of structural properties of stage-1 alkali graphite intercalation compounds
Autor*in:
Hartwigsen, C.;Witschel, Wolfgang;Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
Erscheinungsjahr:
1997

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.