Abstract
The potential energies per atom of pure graphite and of stage-one graphite intercalation compound (GIC) are compared in a calculation based on summing pairwise a Lennard-Jones 12-6 potential between all mass points with parameters taken from previous calculations on pure graphite. The C atoms are treated as uniformly smeared onto rigid spheres and rigid planes. For graphite the potential has a minimum of -46 meV/atom at an interplanar spacing of 3.37 Å with a compressibility of 3.0× /dyn. For the GIC, assuming a triangular net, the minimum is -22 meV/atom occurring at both a -graphene and a - nearest approach distance of 2.9 Å. This distance is comparable to fcc at room temperature. The calculated compressibility is 3.8× /dyn.
- Received 14 June 1994
DOI:https://doi.org/10.1103/PhysRevB.50.14678
©1994 American Physical Society