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The interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compounds

Opened Access The interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compounds

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Autor: Chaboy, Jesús
Muñoz Páez, Adela
Sánchez Marcos, Enrique
Departamento: Universidad de Sevilla. Departamento de Química Física
Fecha: 2006
Publicado en: Journal of Synchrotron Radiation, 13 (6), 471-476.
Tipo de documento: Artículo
Resumen: A theoretical analysis of the X-ray absorption near-edge structure spectra at the Cu K-edge in several divalent copper [Cu(II)] compounds showing a distorted nearest-neighborhood around copper is presented. The experimental spectra of CuO and KCuF3 have been compared with computations performed in the framework of the multiple-scattering theory. The results show that ab initio single-channel multiple-scattering calculations are not able to reproduce the experimental spectra. On the contrary, the experimental spectra can be accounted for by using two excitation channels and the sudden limit of the multichannel multiple-scattering theory. The comparison between experimental data and computations indicates that both 3d 9 and 3d10L electronic configurations are needed to account for the absorption process in these systems, suggesting that this is the general case for the K-edge XANES of divalent copper compounds.
Cita: Chaboy, J., Muñoz Páez, A. y Sánchez Marcos, E. (2006). The interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compounds. Journal of Synchrotron Radiation, 13 (6), 471-476.
Tamaño: 596.0Kb
Formato: PDF

URI: http://hdl.handle.net/11441/48022

DOI: http://dx.doi.org/10.1107/S0909049506037800

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