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Mechanism for reversed photoemission core-level shifts of oxidized Ag

Gronbeck, Henrik; Klacar, Simon; Martin, Natalia LU ; Hellman, Anders; Lundgren, Edvin LU and Andersen, Jesper N LU (2012) In Physical Review B (Condensed Matter and Materials Physics) 85(11).
Abstract
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.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
85
issue
11
publisher
American Physical Society
external identifiers
  • wos:000302104600010
  • scopus:84859219952
ISSN
1098-0121
DOI
10.1103/PhysRevB.85.115445
language
English
LU publication?
yes
id
5bf2ebe5-1860-43fc-96ee-85460ea722ce (old id 2494790)
date added to LUP
2012-05-10 14:18:56
date last changed
2017-11-19 03:42:10
@article{5bf2ebe5-1860-43fc-96ee-85460ea722ce,
  abstract     = {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.},
  articleno    = {115445},
  author       = {Gronbeck, Henrik and Klacar, Simon and Martin, Natalia and Hellman, Anders and Lundgren, Edvin and Andersen, Jesper N},
  issn         = {1098-0121},
  language     = {eng},
  number       = {11},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Mechanism for reversed photoemission core-level shifts of oxidized Ag},
  url          = {http://dx.doi.org/10.1103/PhysRevB.85.115445},
  volume       = {85},
  year         = {2012},
}