Core-level shifts in bulk alloys and surface adlayers
- Department of Physics, Brookhaven National Laboratory, Upton, New York 11973-5000 (United States)
The (initial state) core-level shifts of transition metals in bulk alloys and for bimetallic adlayer systems are calculated and analyzed in terms of extra- and ({ital l}-decomposed) intra-atomic contributions. Both the trends and magitudes of the calculated shifts are consistent with experimental data where they exist. Core-level shifts of the {ital same} sign for both constituents are common in both alloy and adlayer systems. The commonly used ``charge transfer`` model for interpreting core-level shifts is shown to be grossly inadequate, especially for describing the adlayer shifts; for bulk alloys, however, there is a correlation between the shifts and the changes in the {ital d} electron count. The results support the view that the bonding in bulk alloys and adlayers is fundamentally the same; in particular, there is no evidence for any anomalous charge transfer in adlayer systems. The extra-atomic contributions to the adlayer shifts are found to dominate the total shifts for Cu/Rh(001), Cu/Ta(110), and Pd/Ta(110), with the intra-atomic contributions often having the opposite sign compared to the total shift. For the substrate, however, the intra-atomic contributions are relatively more important, suggesting that substrate core-level shifts may provide a better measure of the local chemical effects than adlayer shifts. The relationship of core-level shifts to other physical properties is also discussed.
- Research Organization:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- DOE Contract Number:
- AC02-76CH00016
- OSTI ID:
- 69482
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 51, Issue 23; Other Information: PBD: 15 Jun 1995
- Country of Publication:
- United States
- Language:
- English
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