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Electronic structure of square planar CuO46− clusters

Sarma, DD and Sreedhar, K (1988) Electronic structure of square planar CuO46− clusters. In: Zeitschrift für Physik B: Condensed Matter, 69 (4). pp. 529-534.

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The results of spin-polarized MSXagr calculations show that the ground state of the CuO 4 6– 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.

Item Type: Journal Article
Publication: Zeitschrift für Physik B: Condensed Matter
Publisher: Springer
Additional Information: Copyright of this article belongs to Springer.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 15 Sep 2010 11:21
Last Modified: 19 Sep 2010 06:16
URI: http://eprints.iisc.ac.in/id/eprint/32171

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