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This content will become publicly available on August 22, 2018

Title: Sulfur Atoms Adsorbed on Cu(100) at Low Coverage: Characterization and Stability against Complexation

By using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 × 2)-like atomic arrangements emerge on the terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu–S complexes. Conversely, prior work has shown that a Cu 2S 3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption ofmore » sulfur on Cu(100) as compared with Cu(111).« less
Authors:
 [1] ; ORCiD logo [2] ;  [3] ;  [3] ;  [4] ; ORCiD logo [3] ; ORCiD logo [5]
  1. Iowa State Univ., Ames, IA (United States). Dept. of Chemistry; RIKEN Surface and Interface Science Lab., Saitama (Japan)
  2. Ames Lab., Ames, IA (United States)
  3. RIKEN Surface and Interface Science Lab., Saitama (Japan)
  4. Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
  5. Iowa State Univ., Ames, IA (United States). Dept. of Chemistry, Dept. of Materials Science and Engineering; Ames Lab., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J-9377
Journal ID: ISSN 1520-6106
Grant/Contract Number:
AC02-07CH11358; AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 122; Journal Issue: 2; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 74 ATOMIC AND MOLECULAR PHYSICS
OSTI Identifier:
1394812