A prospective overview of the potential of fluorofullerenes as host materials for intercalation chemistry

A theoretical survey of the ability of fluorofullerene crystals to act as host lattices for intercalation chemistry is proposed on a thermochemical basis and from the assumption that complete charge transfer between the fluorocarbon network and an electropositive intercalant species should occur upon insertion. A nearly exhaustive examination is performed throughout the fluoro[60]fullerene family, describing the influence of the intercalated element considered, stoichiometry, structural type, and fluorine content on the potential stability of an intercalated phase. Decomposition of the latter into a metal fluoride is then discussed. When extended to a general scheme, emphasizing the role played by the number of carbon atoms in the initial cluster, the present model shows that stable fluorofulleride salts may be expected to form in some cases. A final insight into the solid state properties of this class of materials, combined with a widespread range of potential applications, is provided.