Cu adatom charging on Mo supported ScN, MgO and NaF
2015 (English)In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 5, no 114, 94436-94445 p.Article in journal (Refereed) PublishedText
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.
Adatoms, Charge transfer, Density functional theory, Thin films, Anharmonic, Charge redistribution, Cu adsorption, Cu atoms, MgO, Surface and interfaces, Weak interactions, Copper
IdentifiersURN: urn:nbn:se:kth:diva-181207DOI: 10.1039/c5ra18565cISI: 000364073700092ScopusID: 2-s2.0-84946594339OAI: oai:DiVA.org:kth-181207DiVA: diva2:904477
QC 201602182016-02-182016-01-292016-02-18Bibliographically approved