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Effect of hydrogen adsorption on the magnetic properties of a surface nanocluster of iron
University of Iceland, Iceland;St. Petersburg State University, Russia.ORCID iD: 0000-0003-3351-7172
St. Petersburg State University, Russia;National Research University of Information Technologies, Russia.
University of Iceland, Iceland;Aalto University, Finland.
2013 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 88, no 21, article id 214407Article in journal (Refereed) Published
Abstract [en]

The effect of hydrogen adsorption on the magnetic properties of an Fe 3 cluster immersed in a Cu(111) surface has been calculated using density functional theory and the results used to parametrize an Alexander-Anderson model which takes into account the interaction of d electrons with itinerant electrons. A number of adatom configurations containing one to seven H atoms were analyzed. The sequential addition of hydrogen atoms is found to monotonically reduce the total magnetic moment of the cluster with the effect being strongest when the H atoms sit at low-coordinated sites. Decomposition of the charge density indicates a transfer of 0.3 electrons to each of the H atoms from both the Fe atoms and from the copper substrate, irrespective of adsorption site and coverage. The magnetic moment of only the nearest neighbor Fe atoms is reduced, mainly due to increased population of minority spin d states. This can be modeled by increased indirect coupling of d states via the conduction s band in the Alexander-Anderson model. 

Place, publisher, year, edition, pages
American Physical Society, 2013. Vol. 88, no 21, article id 214407
National Category
Condensed Matter Physics
Research subject
Physics, Condensed Matter Physics
Identifiers
URN: urn:nbn:se:lnu:diva-116413DOI: 10.1103/PhysRevB.88.214407ISI: 000328676900004Scopus ID: 2-s2.0-84890577250OAI: oai:DiVA.org:lnu-116413DiVA, id: diva2:1697195
Available from: 2022-09-20 Created: 2022-09-20 Last updated: 2022-09-23Bibliographically approved

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Bessarab, Pavel F.

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