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Fe phthalocyanine on Co(001): Influence of surface oxidation on structural and electronic properties
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 8, 085411- p.Article in journal (Refereed) Published
Abstract [en]

The adsorption of FePc on Co(001) and c(2 x 2)O/Co(001) was studied by means of density functional theory calculations, taking into account the long range van der Waals dispersion forces. Several high symmetry adsorption sites were analyzed, together with two possible orientations of the molecules. For the adsorption of FePc on the bare surface the on-top-of Co position, rotated by 45 degrees relative to the substrate orientation, is most stable, whereas on the surface covered by an O adlayer the on-top-of O position is preferred. This has strong impact on the magnetic coupling but leaves the spin state of S = 1 unaltered. The total energies of the studied adsorption sites on the bare metal differ by at least 0.75 eV and are characterized by a strong hybridization of the carbon atoms in the peripheral benzenic rings with the Co atoms beneath. In the presence of the O adlayer the various sites are closer in energy, which turns out to be related to the screening of the ferromagnetic film by the oxygen atoms.

Place, publisher, year, edition, pages
2014. Vol. 89, no 8, 085411- p.
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Natural Sciences
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URN: urn:nbn:se:uu:diva-222180DOI: 10.1103/PhysRevB.89.085411ISI: 000332386500005OAI: oai:DiVA.org:uu-222180DiVA: diva2:711394
Available from: 2014-04-10 Created: 2014-04-08 Last updated: 2017-12-05Bibliographically approved

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Herper, Heike C.Bhandary, SumantaEriksson, OlleSanyal, BiplabBrena, Barbara

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