C4F9 bonded to diamond (100) surface.
One surface C is bonded to C4F9 while the other saturated with
F. The whole structure is optimized at Hartree-Fock Level.
The surface properties of many materials may be significantly
improved by the use of diamond coatings. Diamond films exhibit
robust physical properties making possible the fabrication of
long-lived cutting tools, biological implants, optical disks, lenses
and windows, etc. In each of these applications, it may be desirable to
modify the properties of outer surface of the diamond film itself
in order to build in special properties of the protective diamond
It has been shown that the strong F-C bonds on diamond provide
enhanced lubricity (Hsu and Turner, 1989) and enhanced
stability under oxidizing conditions
at elevated temperatures (Patterson, Hauge and Margrave, 1989).
Recently Prof. John T. Yates' group at University of Pittsburgh
have found a facile way of fluorinating diamond (100) surface by
X-ray photodecomposition of perfluorinated alkyl iodides (CxF2x+1I)
which produces perfluorinated alkyl radicals capable of attacking the
In colloration with Prof. John T. Yates' group, we have carried out
ab initio calculations on diamond surfaces , the reconstruction,
the chemical shifts upon fluorination and possible mechanisms of the
photodecomposition. Our results agree very well with available
experiments and provide informations for further experimental studies.
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