First-principle calculations ofK-edge X-ray absorption spectra for small iron and nickel clusters |
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| Authors: | B. Wästberg A. Rosén D. E. Ellis |
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| Affiliation: | 1. Department of Physics, Chalmers University of Technology and University of G?teborg, S-41296, G?teborg, Sweden
2. Department of Physics and Astronomy and Materials Research Center, Northwestern University, 60201, Evanston, IL, USA
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| Abstract: | In this study we present theoretical X-ray absorption near-edge spectra (XANES) evaluated for Fe2, Ni2, and Ni3 using a modified multiple-scattered wave procedure. The calculations were performed for different internuclear distances of the dimers and by varying the geometry from linear to equilateral triangular for Ni3. The calculated absorption spectra for both Fe2 and Ni2 predict a broad resonant structure at the threshold and weak 1s transitions to unoccupied valence orbitals ?5→0 eV giving a shoulder at the threshold. The resonance structure at the threshold of Ni3 appeared to be sensitive to the geometry of the clusters. |
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