Relaxation and thermal vibrations at the NaF(100) surface

Abstract

Abstract The relaxation and the thermal vibrations of the NaF(100) surface are investigated in the temperature range between 25 K and 230 K by means of low-energy electron diffraction (LEED) and a subsequent I(V) structure analysis based on the tensor LEED approach (TLEED). According to the experiments, the NaF(100) surface is not significantly relaxed and has the ideal truncated bulk structure. The thermal vibrational amplitudes of the ions in the topmost layer are significantly enhanced compared to the bulk by a factor of 1.35 ± 0.15 and are equal within the error-bars for Na + and F − ions. Moreover, the relaxation and the dynamics of the NaF(100) surface are investigated using periodic density functional theory (DFT) calculations using pseudopotentials. In agreement with the experimental findings, the calculated relaxation of the NaF(100) surface is weak with static shifts of the ions of 0.01 A to 0.02 A. In the topmost layer, the Na + ions are predicted to be slightly inward shifted, whereas the F − ions are outward shifted, in accordance to predictions of previous shell-model calculations. A Born Oppenheimer molecular dynamics (BO-MD) simulation of the dynamics at the NaF(100) surface leads to a smaller enhancement of thermal motions of the ions at the surface compared to the experiment.