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The Structure and Properties of Graphite Monofluoride Using the Three-Dimensional Cyclic Cluster Approach

✍ Scribed by A. Zajac; P. Pelikán; J. Minár; J. Noga; M. Straka; P. Baňacký; S. Biskupič


Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
190 KB
Volume
150
Category
Article
ISSN
0022-4596

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✦ Synopsis


In this paper, we present the theoretical study of the crystal and electron structure of an intercalated compound of graphite =the graphite mono6uoride +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 mono6uoride has been con5rmed, 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 mono6uoride.


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