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 monofluori de {CF}(n). The latter is widely used as a lubricant under extremely high t emperatures and high vacuum, and as a successful cathodic depolarizer in ba tteries with high energy density. The layered structure of the graphite mon ofluoride has been confirmed, but statistical distributions of the individu al layers are possible. This fact helps in understanding the problems linke d to an experimental determination of the structure of this material. Small interlayer dissociation energies show that the bonding between the individ ual layers is mainly due to the weak interlayer electrostatic forces, which explains the excellent lubricant properties of this material. Band structu re calculations reveal that, whereas some layer arrangements of the bulk ma terial lead to insulating properties, others have a conductive character. T his fact explains the weak overall conductive properties of synthetic graph ite monofluoride, (C) 2000 Academic Press.