Sulfur Atoms Adsorbed on Cu(100) at Low Coverage: Characterization and Stability against Complexation
| Autor: | Holly Walen, Patricia A. Thiel, Hyun Jin Yang, Yousoo Kim, Peter M. Spurgeon, Da-Jiang Liu, Junepyo Oh |
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| Rok vydání: | 2017 |
| Předmět: |
Monte Carlo method
Population chemistry.chemical_element 02 engineering and technology 010402 general chemistry 01 natural sciences law.invention Condensed Matter::Materials Science Adsorption Computational chemistry law Lattice (order) Monolayer Materials Chemistry Physics::Chemical Physics Physical and Theoretical Chemistry education education.field_of_study Chemistry 021001 nanoscience & nanotechnology Sulfur 0104 chemical sciences Surfaces Coatings and Films Chemical physics Density functional theory Scanning tunneling microscope 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry B. 122:963-971 |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/acs.jpcb.7b07046 |
| Popis: | 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. In contrast, prior work has shown that a Cu |
| Databáze: | OpenAIRE |
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