uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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
Nature of the magnetic interaction between Fe-porphyrin molecules and ferromagnetic surfaces
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Show others and affiliations
2009 (English)In: Progress in Surface Science, ISSN 0079-6816, E-ISSN 1878-4240, Vol. 84, no 1-2, 18-29 p.Article in journal (Refereed) Published
Abstract [en]

We have investigated computationally the magnetic spin state of free metalloporphyrins and how magnetic ordering in metalloporphyrins can be induced through contact with the metallic surface and what the origin of the exchange interaction is. To this end, we performed density functional theory (DFT) and DFT + U studies for a series of isolated, ligated as well as unligated Fe-porphyrin (FeP) molecules as well as various FeP molecules on surfaces. Our calculations for isolated FePs clearly demonstrate that the usual DFT-based exchange-correlation functionals (such as the generalized gradient approximation) cannot predict the experimental high-spin ground state of these molecules. Instead, one has to resort to DFT + U calculations with a Coulomb U of about 4 eV on the Fe atoms, to obtain the correct single-molecule spin state. The magnetic interaction between FeP and a Co surface has been studied computationally with the DFT and DFT + U approaches. Our total energy DFT and DFT + U calculations predict an optimal Fe - substrate distance of 3.5 angstrom and a ferromagnetic exchange coupling of FeP to the substrate, in accordance with recent experiments. For Fe-porphyrin chloride (FePCl), on the other hand, an antiferromagnetic coupling is computed to be more favorable. Our study demonstrates that due to an indirect exchange interaction, which is mediated through the four nitrogen atoms, ferromagnetic ordering on the FeP is stabilized.

Place, publisher, year, edition, pages
2009. Vol. 84, no 1-2, 18-29 p.
Keyword [en]
Fe-porphyrin, Indirect exchange coupling, Atomistic modeling, DFT plus U calculations
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-148891DOI: 10.1016/j.progsurf.2008.12.001ISI: 000264128700003OAI: oai:DiVA.org:uu-148891DiVA: diva2:403292
Available from: 2011-03-11 Created: 2011-03-11 Last updated: 2017-12-11Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Oppeneer, Peter M.Sanyal, Biplab

Search in DiVA

By author/editor
Oppeneer, Peter M.Sanyal, Biplab
By organisation
Department of Physics and Materials Science
In the same journal
Progress in Surface Science
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 372 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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