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Charge transfer and adhesion in Rh/MgO(001)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
2008 (English)In: Proceedings of the 17th international vacuum congress/13th international conference on surface science/international conference on nanoscience and technology / [ed] Johansson LSO; Andersen JN; Gothelid M; Helmersson U; Montelius L; Rubel M; Setina J; Wernersson LE, 2008, Vol. 100, no 8, 082027- p.Conference paper, Published paper (Refereed)
Abstract [en]

Ab initio density functional calculations are reported for Rh adlayers on MgO(001) at coverages of 1, 1/2 and 1/8 monolayers. It is shown that charge is transferred from oxide surface to the Rh adatoms. The transfer ranges from 0.06 e to 0.27 e, depending upon adsorption site and coverage. In comparison, transfers of 0.08 e from adatom to surface and 0.32 e surface to adatom are found for monolayer coverages of Mg and O, respectively. With the Rh adatoms, significant charge polarization of both Rh and the surface are also seen, but it is never-the-less found that the adhesion energy is linearly related to the charge transfer, with the most stable adsorption site at any particular coverage being the one at which the charge transfer is a maximum.

Place, publisher, year, edition, pages
2008. Vol. 100, no 8, 082027- p.
National Category
Chemical Sciences
Research subject
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-108377DOI: 10.1088/1742-6596/100/8/082027ISI: 000275655200305OAI: oai:DiVA.org:uu-108377DiVA: diva2:235640
Conference
17th International Vacuum Congress/13th International Conference on Surface Science/Internatinal Conference on Nanoscience and Technology Stockholm, SWEDEN, JUL 02-06, 2007
Available from: 2009-09-17 Created: 2009-09-17 Last updated: 2011-03-25Bibliographically approved

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Publisher's full texthttp://www.iop.org/EJ/abstract/1742-6596/100/8/082027

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Castleton, ChristopherHermansson, Kersti

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