Electronic structure of square planar CuO46− clusters

Sarma, D. D. ; Sreedhar, K. (1988) Electronic structure of square planar CuO46− clusters Zeitschrift für Physik B: Condensed Matter, 69 (4). pp. 529-534. ISSN 0722-3277

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Related URL: http://dx.doi.org/10.1007/BF01312515


The results of spin-polarized MSXα calculations show that the ground state of the CuO46− 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 high Tc 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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