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-ζ quality indicate that the stage 1 C 3 F 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 Å) than estimated earlier (2.1−2.2 Å).