The structure and properties of graphite monofluoride using the three-dimensional cyclic cluster approach

In this paper, we present the theoretical study of the crystal and electron structure of an intercalated compound of graphite -the graphite monofluoride {CF}(n). The latter is widely used as a lubricant under extremely high temperatures and high vacuum, and as a successful cathodic depolarizer in batteries with high energy density. The layered structure of the graphite monofluoride has been confirmed, but statistical distributions of the individual layers are possible. This fact helps in understanding the problems linked to an experimental determination of the structure of this material. Small interlayer dissociation energies show that the bonding between the individual layers is mainly due to the weak interlayer electrostatic forces, which explains the excellent lubricant properties of this material. Band structure calculations reveal that, whereas some layer arrangements of the bulk material lead to insulating properties, others have a conductive character. This fact explains the weak overall conductive properties of synthetic graphite monofluoride, (C) 2000 Academic Press.