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This paper is concerned with a theoretical study of the diffusion pathways of a CaF 2 molecule on the terrace of the (111) surface of a CaF 2 crystal. Altogether, the surface diffusion can be described by a staggering movement, where the molecule swings in every jump around one of its fluorine ions being fixed to a calcium ion of the outermost surface triple layer of the crystal. The...
The present paper is concerned with theoretical calculations of the adsorption positions and energies of a CaF 2 molecule at different sites (terrace, step and kink) on the (111) surface of a calcium fluoride crystal. Calculations are performed using pair potentials considering relaxation of crystal ions in a defined vicinity of the admolecule. In addition to earlier determined relaxations...
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