Cu adatom charging on Mo supported ScN, MgO and NaF

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

Adatoms

Charge transfer

Density functional theory

Thin films

Anharmonic

Charge redistribution

Cu adsorption

Cu atoms

MgO

Surface and interfaces

Weak interactions

Copper

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)