Research Papers in Physics and Astronomy

 

Date of this Version

3-26-2007

Comments

Published in Journal Of Physics: Condensed Matter 19 (2007), 156223 (9 pp); doi:10.1088/0953-8984/19/15/156223 Online at http://stacks.iop.org/JPhysCM/19/156223 Copyright © 2007 Institute of Physics Publishing Ltd. Used by permission.

Abstract

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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