Numéro
J. Phys. IV France
Volume 01, Numéro C5, Décembre 1991
COLLOQUE WEYL VII
International Conference on METALS IN SOLUTION
Page(s) C5-351 - C5-356
DOI http://dx.doi.org/10.1051/jp4:1991541
COLLOQUE WEYL VII
International Conference on METALS IN SOLUTION

J. Phys. IV France 01 (1991) C5-351-C5-356

DOI: 10.1051/jp4:1991541

THEORETICAL STUDY OF LiC6

J. KOHANOFF, G. GALLI and M. PARRINELLO

IBM Research Division, Zurich Research Laboratory, CH-8803 Rüschlikon, Switzerland


Abstract
We have studied the relative stability of the [MATH] and [MATH] stackings of stage 1 lithium in graphite at zero temperature, focusing on the Li-C chemical bond in each case. We have determined the equilibrium atomic structure of LiC6 with a first-principles molecular dynamics technique, in particular for the Li atoms equilibrium positions, and the effect of Li-intercalation on the graphite planes. We found that the [MATH] stacking is favorable, although the energy difference turns out to be quite small. A very slight distortion of the graphite lattice gives rise to two different classes of hexagonal rings, depending on whether they are occupied by lithium atoms.



© EDP Sciences 1991