Abstract. Quantitative low-energy electron diffraction (LEED) has been used to determine the structure of the cubic CoS₂ (100)-(1 × 1) surface. The clearly favoured 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.

A corrigendum for this article has been published in 2007 J. Phys.: Condens. Matter 19 249001

Print publication: Issue 15 (16 April 2007)
Received 8 January 2007, in final form 23 January 2007
Published 26 March 2007