Mechanism for reversed photoemission core-level shifts of oxidized Ag
Artikel i vetenskaplig tidskrift, 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

Författare

Henrik Grönbeck

Chalmers, Teknisk fysik, Kemisk fysik

Simon Klacar

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

N. M. Martin

Anders Hellman

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

E. Lundgren

J. N. Andersen

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 85 11

Styrkeområden

Nanovetenskap och nanoteknik

Transport

Energi

Materialvetenskap

Ämneskategorier

Annan teknik

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1103/PhysRevB.85.115445