Abstract
The dependence of electronic properties of [Cu3O12]−17, [Ba8Cu3O12]−1 and [Y8Cu3O12]+7 model clusters on the axial oxygen positions, O(2), are investigated using quasi-relativistic CNDO/1 molecular orbital method. No evidence of the double-well potential of the Jahn-Teller type is found. Barium layer lowers the sensibility of O(2) electron properties to the Cu-O(2) stretching.
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Breza, M. CNDO studies of Y-Ba-Cu-O superconductors III. The axial oxygen position. Czech J Phys 43, 569–574 (1993). https://doi.org/10.1007/BF01589741
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DOI: https://doi.org/10.1007/BF01589741