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Cu adatom charging on Mo supported ScN, MgO and NaF
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala University, Sweden.ORCID iD: 0000-0002-3387-2919
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala University, Sweden.
2015 (English)In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 5, no 114, 94436-94445 p.Article in journal (Refereed) PublishedText
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. © 2015 The Royal Society of Chemistry.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2015. Vol. 5, no 114, 94436-94445 p.
Keyword [en]
Adatoms, Charge transfer, Density functional theory, Thin films, Anharmonic, Charge redistribution, Cu adsorption, Cu atoms, MgO, Surface and interfaces, Weak interactions, Copper
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-181207DOI: 10.1039/c5ra18565cISI: 000364073700092ScopusID: 2-s2.0-84946594339OAI: oai:DiVA.org:kth-181207DiVA: diva2:904477
Note

QC 20160218

Available from: 2016-02-18 Created: 2016-01-29 Last updated: 2016-02-18Bibliographically approved

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Žguns, Pjotrs A.Skorodumova, Natalia V.
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