Cu K-edge XANES and Electronic Structure of Trivalent, Divalent, and Monovalent Cu Oxides

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Abstract
To elucidate the electronic structure of copper oxides with formally trivalent, divalent and monovalent Cu, x-ray absorption spectra were measured for NaCuO2, CuO and Cu2O by using synchrotron radiation. These XANES spectra were investigated by performing ab initio quantum chemical calculations based on the cluster-CI theory. The ground state of NaCuO2 demonstrates strong covalent bonds between the Cu 3d and O 2p orbitals, resulting in small contribution of Cu(d8) configuration and large contribution of Cu(d9) configuration. The final-state effect in the Cu K-shell excited states of NaCuO2 is similar to that of CuO, which explains that the overall structure in the spectrum of NaCuO2 resembles that of CuO. On the other hand, the ground state of Cu2O demonstrates covalent bonds between the Cu 3d, Cu 4s and O 2p orbitals, resulting in a contribution of the Cu d94s configuration. This configuration causes another type of final-state effect in the Cu K-shell excited states of Cu2O.

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