AB-INITIO STRUCTURE OF GRAPHITE MONOFLUORIDE (CF)(N)

Using the Density Functional Theory formalism, we examined the structu re of graphite monofluoride (CF)(n) where two conformations (chair and boat) were found to be experimentally possible. The chair structure i s found to be energetically favoured with respect to the boat one by 0 .145 eV per CF unit with a transition barrier estimated to be 2.72 eV. We conclude that the synthetized material could depend on the kinetic s of the intercalation or could be a mix of both conformations.