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

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.