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The structure of the CoS2 (100)-(1 × 1) surface

Z X Yu1,2, M A Van Hove2, S Y Tong2, David Wisbey3, Ya B Losovyj3,4, Ning Wu5, M Manno5, L Wang5, C Leighton5, W N Mei3,6 and P A Dowben3,7

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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.


PACS

68.35.B- Structure of clean surfaces (and surface reconstruction)

61.05.jh Low-energy electron diffraction (LEED) and reflection high-energy electron diffraction (RHEED)

Subjects

Surfaces, interfaces and thin films

Dates

Issue 15 (16 April 2007)

Received 8 January 2007, in final form 23 January 2007

Published 26 March 2007


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


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