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

Authors

• Z. X. Yu, Zhongshan University, Guangzhou 510275, People’s Republic of China
• M. A. Van Hove, University of Hong Kong, Kowloon, Hong Kong SAR
• S. Y. Tong, University of Hong Kong, Kowloon, Hong Kong SAR
• David Wisbey, University of Nebraska-Lincoln
• Yaroslav B. Losovyj, University of Nebraska-LincolnFollow
• Ning Wu, University of Minnesota, Minneapolis, MN
• M. Manno, University of Minnesota, Minneapolis, MN
• L. Wang, University of Minnesota, Minneapolis, MN
• C. Leighton, University of Minnesota, Minneapolis, MN
• Wai-Ning Mei, University of Nebraska-LincolnFollow
• Peter A. Dowben, University of Nebraska-LincolnFollow

Document Type

Article

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.