Fluorine and carbon fluoride interaction with a diamond surface: Quantum-chemical modeling

• CF4 desorption from the C(1 0 0) surface is the most likely reaction of etching by F.
• CF2 and CF3 particles in the gas phase impedes the F etching for the C(1 0 0) surface.
• Vacancies on the surface trigger formation of “empty” dimer rows.
• Adsorption of CF2 on the vacancy can lead to the restoration of the ordered surface.

Our study provides the results of quantum-chemical calculations of the interaction of fluorine atoms F, as well as CF2 and CF3 particles, with the ordered and defective C(1 0 0)-(2 × 1) diamond surfaces. We discuss the possible degree of fluorine coating for an ordered C(1 0 0)-(2 × 1) surface. It is shown that difluoride states on an ordered diamond surface are single complexes surrounded by monofluoride states. This paper includes the estimated values of activation energies of the particle adsorption and desorption, which determine the surface chemical etching mechanism. It is shown that fluorine atoms in the gas phase, along with vacancies on the surface, reduce the activation energy of difluoride state formation and increase the etching rate, while the CF2 and CF3 fragments in the gas mixture impede atomic fluorine etching of the surface.

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