Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Unsaturated surface in CO saturation
Stockholm University, Faculty of Science, Department of Physics. Uppsala University, Sweden; Yangtze Normal University, China.
Number of Authors: 2
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
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-146991DOI: 10.1002/sia.6238ISI: 000407288800013OAI: oai:DiVA.org:su-146991DiVA: diva2:1142088
Available from: 2017-09-18 Created: 2017-09-18 Last updated: 2017-09-18Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text
By organisation
Department of Physics
In the same journal
Surface and Interface Analysis
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 1 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf