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Cu adatom charging on Mo supported ScN, MgO and NaF
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, S-10044 Stockholm, Sweden..
Univ Duisburg Essen, Fac Chem, D-45141 Essen, Germany..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, S-10044 Stockholm, Sweden..
2015 (English)In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 5, no 114, 94436-94445 p.Article in journal (Refereed) Published
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Abstract [en]

Molybdenum supported thin films of ScN, MgO and NaF with a Cu adatom have been studied in the framework of density functional theory. We have observed a charge transfer from the metal/film interface to the Cu atom and investigated its relation to surface and interface deformations. We find that a weak interaction between the metal and the film is a promising prerequisite for adatom charging. The detailed study of Cu/NaF/Mo and NaF/Mo indicates that the distortion of the NaF film caused by the Cu adsorption has essentially anharmonic character, as it is coupled to a strong charge redistribution in the system.

Place, publisher, year, edition, pages
2015. Vol. 5, no 114, 94436-94445 p.
National Category
Physical Sciences
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URN: urn:nbn:se:uu:diva-269297DOI: 10.1039/c5ra18565cISI: 000364073700092OAI: oai:DiVA.org:uu-269297DiVA: diva2:882606
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Swedish Research CouncilSwedish Energy Agency
Available from: 2015-12-15 Created: 2015-12-15 Last updated: 2017-12-01Bibliographically approved

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Zguns, Pjotrs A.Skorodumova, Natalia V.

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