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- W2092263399 abstract "The Zn clusters Zn1–Zn6 have been investigated by an ab initio SCF method. The Zn5 and Zn6 clusters are found to have a very similar electronic structure to that of the bulk Zn. For instance, the top of the d band is at −9.8 eV relative to the Fermi level for Zn6 and is at −9.6 eV for the bulk. The d bandwidth is 0.8 eV for the cluster and 1.0 eV for the bulk. For the d electron ionization, the effect of relaxation (reorganization) is very important and the resulting d hole is localized at one atom; the atomlike ionization process holds for the atom, clusters, and the bulk. The present results are compared with those of band theories where the exchange potential proportional to ρ1/3 is employed." @default.
- W2092263399 created "2016-06-24" @default.
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- W2092263399 date "1984-01-01" @default.
- W2092263399 modified "2023-10-18" @default.
- W2092263399 title "The electronic structure of small zinc clusters. Resemblance of the clusters to bulk Zn" @default.
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- W2092263399 doi "https://doi.org/10.1063/1.446453" @default.
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