Ab initio study of structural properties of stage-1 alkali graphite intercalation compounds
In: Berichte der Bunsen-Gesellschaft für physikalische Chemie, Vol. 101 (1997), No. 5, pp. 859 - 862
Title:
Ab initio study of structural properties of stage-1 alkali graphite intercalation compounds
Author:
Hartwigsen, C.;Witschel, Wolfgang;Spohr, EckhardUDE
- GND
- 143257005
- LSF ID
- 49123
- ORCID
-
0000-0001-8148-7575
- Other
- connected with university
Year of publication:
1997
Place of publication:
Hoboken
Publisher:
Wiley
in:
Vol. 101 (1997), No. 5, pp. 859 - 862
ISSN
ZDB ID
Library shelfmark:
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.