Mechanism for reversed photoemission core-level shifts of oxidized Ag
Journal article, 2012

Density functional theory calculations and high-resolution core-level spectroscopy are used to explore the remarkable observation of decreased Ag 3d binding energy upon silver oxidation. The shift in Ag 3d binding energy is investigated at different degrees of oxidation and compared to results for Pd 3d, which exhibits a normal shift. Analysis of initial-state effects and valence electronic structure shows that the onsite Ag core potential is insensitive to oxidation despite a clear metal-to-oxygen charge transfer. The substantial negative shift for oxidized Ag is instead attributed to final-state effects as screening of the core-hole occurs in metal s states of bonding character.

binding-energy shifts

electron-spectroscopy

root-5)r27-degrees-o surface oxide

pseudopotentials

alloys

Author

Henrik Grönbeck

Chalmers, Applied Physics, Chemical Physics

Simon Klacar

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

N. M. Martin

Anders Hellman

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

E. Lundgren

J. N. Andersen

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 85 11

Areas of Advance

Nanoscience and Nanotechnology

Transport

Energy

Materials Science

Subject Categories

Other Engineering and Technologies

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1103/PhysRevB.85.115445

More information

Created

10/7/2017