Theoretical and experimental studies of the structure and dynamics of the CaF2(1 1 1) surface

The structure and dynamics of the CaF2(1 1 1) surface were investigated by means of low-energy electron diffraction (LEED) and molecular dynamics (MD) simulations at 300 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(1 1 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.