Modeling of fluorine atoms interaction with the fluorinated diamond С(100)-(2×1) surface

This study provides the results of quantum-chemical modeling of atomic fluorine chemisorption reactions on the С(100)-(2×1) diamond surface comprising mono- and difluoride states. These reactions have resulted in the emergence of vacancy defects, which in turn significantly affect the energetics and...

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Bibliographic Details
Published in:Diamond and related materials 2017-05, Vol.75, p.110-115
Main Authors: Lvova, Natalia, Ryazanova, Anna, Ananina, Olga, Yemelianova, Anastasiia
Format: Article
Language:English
Subjects:
Adsorption
C-(2 × 1) diamond surface
Chemical etching
Mono- and difluoride states
Point defects
Quantum-chemical modeling
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Summary:This study provides the results of quantum-chemical modeling of atomic fluorine chemisorption reactions on the С(100)-(2×1) diamond surface comprising mono- and difluoride states. These reactions have resulted in the emergence of vacancy defects, which in turn significantly affect the energetics and kinetics of chemical etching. We have analyzed the changes in the electronic state of mono- and difluoride states in the presence of fluorine atoms of the gas phase. This research presents theoretical evidence that difluoride state weakens the surface CC bonds, and thus promotes CFx fragments desorption. [Display omitted] •The difluoride state formation on the fluorinated diamond surface requires Еact=2.9eV.•This reaction leads to a steric repulsion of F atoms, and a stress/strain in CC bonds.•The fluorine atom approaching from the gas phase significantly weakens CF2-surface binding.•The difluoride state on the diamond surface is more reactive than the monofluoride one.
ISSN:0925-9635
1879-0062
DOI:10.1016/j.diamond.2017.02.020