Structural models of fluorine-graphite intercalation compounds from density functional theory

Density functional theory computations employing periodic boundary conditions and basis sets up to polarized double-xi quality indicate that the stage 1 C3F graphite intercalation compound might have a structure with nonplanar arrangement of carbon atoms and a significantly shorter semi-ionic C-F bond (1.43-1.49 Angstrom) than estimated earlier (2.1-2.2 Angstrom).