Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5426150 | Surface Science | 2007 | 8 Pages |
Abstract
The structure and dynamics of the CaF2(1Â 1Â 1) surface were investigated by means of low-energy electron diffraction (LEED) and molecular dynamics (MD) simulations at 300Â K. LEED beam intensities were recorded as a function of electron energy and were analyzed with the tensor LEED approach. Positions as well as mean square amplitudes of the ions in the first layers were fitted to the experimental I(E) curves. According to both LEED and MD, the CaF2(1Â 1Â 1) surface structure is similar to the bulk-terminated structure with only small relaxation of the outermost ions. Moreover, both methods show an enhancement of vibrational amplitudes in the outermost F-Ca-F triple layer.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
A. Gotte, M. Baudin, A.G. Cabello-Cartagena, J. Vogt, H. Weiss,