Cu adatom charging on Mo supported ScN, MgO and NaF. Issue 114 (3rd November 2015)

• Record Type: Journal Article
• Authors: Žguns, Pjotrs A.; Wessel, Michael; Skorodumova, Natalia V.
• Is Part Of: RSC advances. Volume 5:Issue 114(2015)
• Page Start: 94436
• Page End: 94445
• Publication Date: 2015-11-03
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c5ra18565c
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Molybdenum supported thin films of ScN, MgO and NaF with a Cu adatom have been studied in the framework of density functional theory. Abstract : 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.