Abstract
The results of spin-polarized MSXα calculations show that the ground state of the CuO 6−4 cluster is essentially non-magnetic in spite of odd number of electrons in the system for short Cu−O distances (1.90 Å) as found in the highT c superconductors. This arises due to the fact that the unpaired electron resides in a molecular orbital with primarily oxygen 3s character. The stability of this molecular orbital is found to be sensitive to the cluster geometry and thus, increase in Cu−O distance (as well as other changes affecting oxygen-oxygen distance) tend to favour a magnetic state. From these calculations we have also estimated the Coulomb correlation strength within the Cu 3d to be about 5.3 eV.
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Sarma, D.D., Sreedhar, K. Electronic structure of square planar CuO 6−4 clusters. Z. Physik B - Condensed Matter 69, 529–534 (1988). https://doi.org/10.1007/BF01312515
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DOI: https://doi.org/10.1007/BF01312515