ISSN:
1434-4475
Keywords:
Zr cluster compounds
;
Interstitial bond
;
Bond orbitals
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00810856
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