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High energy resolution core-level X-ray spectroscopy for electronic and structural characterization of osmium compounds

DOI: 10.1039/c3cp51880a DOI Help

Authors: Kirill A. Lomachenko (University of Turin) , Claudio Garino (University of Turin) , Erik Gallo (University of Turin) , Diego Gianolio (Diamond Light Source) , Roberto Gobetto (University of Turin) , Pieter Glatzel (ESRF) , Nikolay Smolentsev (Southern Federal University) , Grigory Smolentsev (Paul Scherrer Institute) , Alexander V. Soldatov (Southern Federal University) , Carlo Lamberti (University of Turin) , Luca Salassa (CIC biomaGUNE)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Chemistry Chemical Physics , VOL 15 , PAGES 16152-16159

State: Published (Approved)
Published: August 2013

Abstract: A comprehensive study of the bulk solid OsCl3 and the molecular ion [Os(bpy)2(CO)Cl]+ is presented illustrating the application of RIXS and HERFD XANES spectroscopies to the investigation of both bulk materials and molecular complexes. In order to analyze the experimental results, DFT simulations were performed taking into account spin–orbit interaction. Calculations for both compounds resulted in good agreement with the experimental RIXS and HERFD XANES data, shedding light on the details of their local atomic and electronic structure. In particular, the spatial distribution of molecular orbitals was obtained, which allowed the determination of the origin of the absorption peaks. It was shown that for materials containing heavy atoms, only the application of advanced RIXS and HERFD XANES spectroscopies makes it possible to extract the information on local atomic and electronic structure details from XANES data.

Subject Areas: Chemistry

Facility: ESRF