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SW-Xα-Untersuchungen zur Bindung eines interstitiellen Fe-Atoms in einem Zr-Oktaeder

SW-Xα investigations concerning the interstitial bond of an Fe atom within a Zr octahedron

  • Anorganische Und Physikalische Chemie
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Summary

On the basis of SW-Xα results we have found that the Fe-Zr bonds in the cluster FeZr6 (Oh) are realized by the bond orbitals t2g, eg, and a1g. 97% of the charge within the Fe sphere is given by the contribution of these orbitals. Their electron densities are concentrated within the atomic spheres as well as in the region between the atoms Fe and Zr. Furthermore, we have discussed the electron distribution of the orbitals t1u, t′2g, and e′g near the HOMO which have no or only a very small influence on the interstitial bond.

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Authors and Affiliations

  1. Sektion Chemie, Friedrich-Schiller-Universität Jena, DDR-6900, Jena, Deutsche Demokratische Republik

    Lutz Dieter Künne, Hans-Gerhard Fritsche & Zaki Almasri

Authors
  1. Lutz Dieter Künne
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  2. Hans-Gerhard Fritsche
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  3. Zaki Almasri
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Künne, L.D., Fritsche, HG. & Almasri, Z. SW-Xα-Untersuchungen zur Bindung eines interstitiellen Fe-Atoms in einem Zr-Oktaeder. Monatsh Chem 121, 493–499 (1990). https://doi.org/10.1007/BF00810856

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  • DOI: https://doi.org/10.1007/BF00810856

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