Quantitative low-energy electron diffraction (LEED) has been used to determine the structure of the cubic CoS2 (100)-(1 × 1) surface. The clearly favored structural model from the LEED analysis is the 1S-terminated (1 × 1) surface, in which the S–S dimer is intact and the terminal surface layer retains a complete S–Co–S sandwich structure. The surface S atoms move outwards towards the vacuum while the subsurface Co atoms move towards the bulk, by approximately 0.03 and 0.11 Å, respectively. In addition, the S atoms in the third sublayer relax outwards by about 0.12 Å, thus providing an indication of a stronger S–S dimer bond and a denser surface region. The complete atomic coordinates of the S–Co–S surface layers are determined in this analysis.
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