Physical Review B 13(6), 2538-2365 (1976)
We present estimates of various contributions to the free-atom-metal binding-energy shifts, ΔEB, for the 2>s and 2p core levels of teh iron series elements and, for comparison, the 3 ds/2 level of Sn. Our results indicate that the sharp break in the experimental ΔEB values occurring between Ni and Cu is due to variation in configuration differences, attributed the break in Δ EB to a change in extra-atomic screening. Through free-atom calculations, we find extra-atomic screening energies of 6-8 eV for Ti through Zn, with no break between Ni and Cu, and ∼ 10 eV for Sn. In conjunction with charge-renormalization and dipole-term estimates, these results suggest that intra-atomic screening of core holes in metals is an important factor influencing free-atom-metal binding-energy shifts.
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