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Surface core-level shifts of some 4d-metal single-crystal surfaces : Experiments and ab initio calculations

Andersen, J. N. LU ; Hennig, D.; Lundgren, E. LU ; Methfessel, M.; Nyholm, R. LU and Scheffler, M. (1994) In Physical Review B (Condensed Matter) 50(23). p.17525-17533
Abstract

High resolution measurements are reported of the surface core-level shift of the 3d level for the Rh(111), Rh(110), Pd(111), Pd(110), and Ag(111) single-crystal surfaces. These measurements and earlier ones for the Mo(110), Rh(100), and Pd(100) surfaces are analyzed by ab initio calculations of the surface core-level shift. The calculations are found to reproduce well the trends of the experimental shifts with the 4d metal and with the crystal plane. The comparison between these experimental and theoretical results demonstrates the importance of proper inclusion of final-state effects for accurate calculations of surface core-level shifts. A core hole in a surface atom is found to be better screened than one in a bulk atom for the 4d... (More)

High resolution measurements are reported of the surface core-level shift of the 3d level for the Rh(111), Rh(110), Pd(111), Pd(110), and Ag(111) single-crystal surfaces. These measurements and earlier ones for the Mo(110), Rh(100), and Pd(100) surfaces are analyzed by ab initio calculations of the surface core-level shift. The calculations are found to reproduce well the trends of the experimental shifts with the 4d metal and with the crystal plane. The comparison between these experimental and theoretical results demonstrates the importance of proper inclusion of final-state effects for accurate calculations of surface core-level shifts. A core hole in a surface atom is found to be better screened than one in a bulk atom for the 4d metals to the left of Pd in the Periodic Table. The use of the Z+1 approximation to describe the core hole is investigated both by explicit use of this approximation and by performing calculations for 1s and 3d core holes, respectively. The Z+1 approximation is found to be well obeyed in the case of Ag whereas for the rest of the 4d transition metals it is less precise, introducing errors of typically 0.1 eV. © 1994 The American Physical Society.

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author
organization
publishing date
type
Contribution to journal
publication status
published
in
Physical Review B (Condensed Matter)
volume
50
issue
23
pages
9 pages
publisher
American Physical Society
external identifiers
  • Scopus:0001118009
ISSN
0163-1829
DOI
10.1103/PhysRevB.50.17525
language
English
LU publication?
yes
id
0809f7b1-0059-4f19-9836-fd5016f82572
date added to LUP
2016-04-29 11:10:02
date last changed
2016-11-20 04:32:58
@misc{0809f7b1-0059-4f19-9836-fd5016f82572,
  abstract     = {<p>High resolution measurements are reported of the surface core-level shift of the 3d level for the Rh(111), Rh(110), Pd(111), Pd(110), and Ag(111) single-crystal surfaces. These measurements and earlier ones for the Mo(110), Rh(100), and Pd(100) surfaces are analyzed by ab initio calculations of the surface core-level shift. The calculations are found to reproduce well the trends of the experimental shifts with the 4d metal and with the crystal plane. The comparison between these experimental and theoretical results demonstrates the importance of proper inclusion of final-state effects for accurate calculations of surface core-level shifts. A core hole in a surface atom is found to be better screened than one in a bulk atom for the 4d metals to the left of Pd in the Periodic Table. The use of the Z+1 approximation to describe the core hole is investigated both by explicit use of this approximation and by performing calculations for 1s and 3d core holes, respectively. The Z+1 approximation is found to be well obeyed in the case of Ag whereas for the rest of the 4d transition metals it is less precise, introducing errors of typically 0.1 eV. © 1994 The American Physical Society.</p>},
  author       = {Andersen, J. N. and Hennig, D. and Lundgren, E. and Methfessel, M. and Nyholm, R. and Scheffler, M.},
  issn         = {0163-1829},
  language     = {eng},
  number       = {23},
  pages        = {17525--17533},
  publisher    = {ARRAY(0x9813f20)},
  series       = {Physical Review B (Condensed Matter)},
  title        = {Surface core-level shifts of some 4d-metal single-crystal surfaces : Experiments and ab initio calculations},
  url          = {http://dx.doi.org/10.1103/PhysRevB.50.17525},
  volume       = {50},
  year         = {1994},
}