O/Ni(111): Lateral interactions and binding-energy difference between fcc and hcp sites

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Schwennicke, C.; Pfnür, H.: O/Ni(111): Lateral interactions and binding-energy difference between fcc and hcp sites. In: Physical Review B 56 (1997), Nr. 16, S. 10558-10566. DOI: https://doi.org/10.1103/PhysRevB.56.10558

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Abstract: 
Based on low-energy electron diffraction structural investigations of ordered and disordered phases of O/Ni(111) that show that occupation of both fcc and hcp sites can be forced either by thermal activation or by coverage, the lateral interactions and the binding-energy difference of fcc and hcp sites are redetermined for this system by simulating the phase diagram with Monte Carlo simulations, concentrating on the coverage range between 0.25 and 0.33 ML. From a comparison of the temperature dependence of the occupation probability of fcc and hcp sites in experiment and simulations, the difference in binding energy between fcc and hcp sites is determined to be 46 meV. Using a minimum set of five pairwise lateral interactions, the experimental phase diagram in the investigated coverage range is reproduced in detail. Even the complex diffraction patterns experimentally observed in the domain-wall phase are well reproduced in the simulations. We show in particular that this phase is only stabilized by entropy. Critical properties of the p(2×2) order-disorder transition are discussed briefly.
License of this version: Es gilt deutsches Urheberrecht. Das Dokument darf zum eigenen Gebrauch kostenfrei genutzt, aber nicht im Internet bereitgestellt oder an Außenstehende weitergegeben werden.
Document Type: Article
Publishing status: publishedVersion
Issue Date: 1997
Appears in Collections:Fakultät für Mathematik und Physik

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pos. country downloads
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1 image of flag of Germany Germany 20 50.00%
2 image of flag of United States United States 10 25.00%
3 image of flag of China China 5 12.50%
4 image of flag of Taiwan Taiwan 1 2.50%
5 image of flag of Russian Federation Russian Federation 1 2.50%
6 image of flag of Portugal Portugal 1 2.50%
7 image of flag of United Kingdom United Kingdom 1 2.50%
8 image of flag of Spain Spain 1 2.50%

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