Effect of Sulfur Coverage on Fe(110) Adhesion: A DFT Study
The effect of adsorbed S at different coverages on the adhesion of Fe(110) surfaces in match and mismatch is examined using density functional theory (DFT). S is adsorbed in atop, bridge, and 4-fold hollow sites on one side of the interface in c(2 × 2) and p(1 × 1) arrangements, corresponding to cov...
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Published in | The journal of physical chemistry. B Vol. 109; no. 20; pp. 10204 - 10212 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
United States
American Chemical Society
26.05.2005
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Online Access | Get full text |
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Summary: | The effect of adsorbed S at different coverages on the adhesion of Fe(110) surfaces in match and mismatch is examined using density functional theory (DFT). S is adsorbed in atop, bridge, and 4-fold hollow sites on one side of the interface in c(2 × 2) and p(1 × 1) arrangements, corresponding to coverages of 1/2 and 1 monolayer, respectively. The calculated adhesion energy values at different interfacial separations are fitted to the universal binding energy relation [Rose et al. Phys. Rev. B 1983, 28, 1835], and the effect of the S coverages on the adhesive strength is analyzed. The effect of relaxation of the interfaces at equilibrium is also investigated, and the resulting interfacial structures and related magnetic and charge density properties are compared. |
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Bibliography: | ark:/67375/TPS-K5XPSZ9R-5 istex:72E4435D0F3C0DE60A57A432D7D1F88CF9F691B4 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 1520-6106 1520-5207 |
DOI: | 10.1021/jp045069y |