CNDO studies of Y-Ba-Cu-O superconductors I. Comparative study of CuO n polyhedra


Electronic structure of CuO q n clusters (n=2, 4, 5) is calculated in experimental geometries of YBa2Cu3O6 and YBa2Cu3O7 for various formal oxidation states of Cu modelled by total cluster charges,q, both by non-relativistic and by quasi-relativistic CNDO and INDO methods. The results for standard Cu (d10s1p0) as well as for nonstandard Cu (d9s2p0) reference configurations are compared from the point of view of the Cu oxidation state. Cu (III) oxidation state seems to be improbable.

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Breza, M. CNDO studies of Y-Ba-Cu-O superconductors I. Comparative study of CuO n polyhedra. Czech J Phys 42, 191–200 (1992).

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  • Oxidation
  • Oxidation State
  • Formal Oxidation
  • Reference Configuration
  • Experimental Geometry