Hartwigsen, C.; Witschel, Wolfgang; Spohr, Eckhard:

Ab initio study of structural properties of stage-1 alkali graphite intercalation compounds

In: Berichte der Bunsen-Gesellschaft : physical chemistry, chemical physics, Jg. 101 (1997) ; Nr. 5, S. 859–862
ISSN: 0005-9021
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
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.