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Unsaturated surface in CO saturation
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2017 (English)In: Surface and Interface Analysis, ISSN 0142-2421, E-ISSN 1096-9918, Vol. 49, no 9, 892-897 p.Article in journal (Refereed) Published
Abstract [en]

In this paper, density functional theory calculations are used to address the puzzle of CO saturation on Fe(100). Through a comprehensive modeling of possible local configurations, we would be able to figure out a structural model for the CO-saturated Fe(100). The structural model is featured by forming a local structural motif of coupled on-top and hollow CO molecules. In this model, the on-top-bonded CO molecules pertain to critical couplings in the next neighbor spacing, which exclude all couplings below and above the next neighbor spacing. Rather than forming tilted on-top CO on the surface, the critical couplings align the on-top CO molecules in the perpendicular orientation. The new model with the coverage of 0.5ML yields even better X-ray emission and absorption spectra calculated by using density functional theory and shows consistent agreement with all previous experiments.

Place, publisher, year, edition, pages
2017. Vol. 49, no 9, 892-897 p.
Keyword [en]
surface structures, XAS, XES
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:uu:diva-333752DOI: 10.1002/sia.6238ISI: 000407288800013OAI: oai:DiVA.org:uu-333752DiVA: diva2:1157765
Available from: 2017-11-16 Created: 2017-11-16 Last updated: 2017-11-16Bibliographically approved

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Ahuja, Rajeev

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