Ab-initio Structure of Graphite Monofluoride (cf)(n)

Charlier, Jean-Christophe;Gonze, Xavier;Michenaud, Jean-Pierre
(1994) 7th International Symposium on Intercalation Compounds — Location: LOUVAIN-LA-NEUVE(Belgium) (10.May.1993)

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Using the Density Functional Theory formalism, we examined the structure of graphite monofluoride (CF)(n) where two conformations (chair and boat) were found to be experimentally possible. The chair structure is 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 kinetics of the intercalation or could be a mix of both conformations.
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Charlier, J.-C., Gonze, X., & Michenaud, J.-P. (1994). Ab-initio Structure of Graphite Monofluoride (cf)(n). Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 244, A135-A140. https://doi.org/10.1080/10587259408051678 (Original work published 1994)