hig.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard-cite-them-right
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • sv-SE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • de-DE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Sulfur- and Oxygen-Induced Alterations of the Iron (001) Surface Magnetism and Work Function: A Theoretical Study
Department of Materials Science, KTH, Lindstedsvägen 23,S-100 44 Stockholm,Sweden.ORCID iD: 0000-0001-8748-3890
Department of Materials Science, KTH, Lindstedsvägen 23,S-100 44 Stockholm,Sweden.
Department of Materials Science, KTH, Lindstedsvägen 23,S-100 44 Stockholm,Sweden.
Department of Materials Science, KTH, Lindstedsvägen 23,S-100 44 Stockholm,Sweden;SeRC, KTH, SE-100 44, Stockholm, Sweden;Ångstrom Laboratory, Uppsala University, Uppsala, Sweden.
2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 12, p. 6161-6171Article in journal (Refereed) Published
Abstract [en]

The electronic structure and magnetic properties of atomic sulfur and oxygen adsorbed on the iron (001) surface are examined using density functional theory (DFT). The sulfur/oxygen coverage is considered from a quarter of one monolayer (ML) to a full monolayer. The work function change, magnetic properties, and density of states are determined and compared. We find that the work function increases with sulfur coverage in agreement with experiment. We also find that sulfur interacts strongly with the surface layer and that the magnetic moment of the Fe surface decreases as the sulfur coverage increases. In the case of oxygen adsorption, we find that the magnetic moment of the surface Fe atoms instead increases. We show that the difference in surface magnetic moment between sulfur adsorption and oxygen adsorption can be simply explained combining the Slater–Pauling rigid band model linking d-occupation and magnetic moment with an electronegativity argument. Moreover, the work function of the Fe surface as a function of oxygen coverage is found to be very sensitive to overlayer arrangement, here seen in the cases of 0.5 ML c(2 × 2) and 0.5 ML p(2 × 1). This is shown to result from large differences in the surface dipole moment change induced by the oxygen adsorption in the two different overlayer arrangements.

Place, publisher, year, edition, pages
ACS , 2013. Vol. 117, no 12, p. 6161-6171
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:hig:diva-40430DOI: 10.1021/jp3102496OAI: oai:DiVA.org:hig-40430DiVA, id: diva2:1710637
Available from: 2022-11-14 Created: 2022-11-14 Last updated: 2022-11-14Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records

Hugosson, Håkan Wilhelm

Search in DiVA

By author/editor
Hugosson, Håkan Wilhelm
In the same journal
The Journal of Physical Chemistry C
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 112 hits
CiteExportLink to record
Permanent link

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