info:eu-repo/semantics/article
Core and Valence Structures in KβX‑ray Emission Spectra of Chromium Materials
Fecha
2014-08Registro en:
Torres Deluigi, María del Rosario; de Groot, Frank M. F.; Lopez Diaz, Gaston Alejandro; Tirao, German Alfredo; Stutz, Guillermo Eduardo; et al.; Core and Valence Structures in KβX‑ray Emission Spectra of Chromium Materials; American Chemical Society; Journal of Physical Chemistry C; 118; 38; 8-2014; 22202-22210
1932-7447
CONICET Digital
CONICET
Autor
Torres Deluigi, María del Rosario
de Groot, Frank M. F.
Lopez Diaz, Gaston Alejandro
Tirao, German Alfredo
Stutz, Guillermo Eduardo
Riveros de la Vega, Jose Alberto
Resumen
We analyze the core and valence transitions in chromium in a series of materials with a number of different ligands and including the oxidation states: CrII, CrIII, CrIV, and CrVI. To study the core-to-core transitions we employ the CTM4XAS program and investigate the shapes, widths, intensities, and energy positions of the Kβ1,3 and Kβ′ lines in each oxidation state. The theoretical spectra are compared with experimental data obtained with synchrotron radiation. We found that the Kβ1,3 peak shifts to higher energy with increasing spin state. In addition, the widths of the Kβ1,3 peak increases as the oxidation state decreases, which we explain from the increased spread of the multiplet structures. In the Kβ′ structure the presence of two peaks in CrII, CrIII, and CrIV is due to the large 3p3d exchange interaction. For the analysis of the valence transitions we utilize the DV-Xα method. We study the dependence of the relative intensities of the Kβ″ and Kβ2,5 structures on symmetry, bond length, and the effective number of 3d and 4p electrons in different chemical environments