title: High energy resolution core-level X-ray spectroscopy for electronic and structural characterization of osmium compounds.
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.
authors.affiliation: Department of Chemistry and NIS Centre of Excellence, University of Turin, Via P. Giuria 7, 10125 Turin, Italy. claudio.garino@unito.it.
authors.forename: Kirill A
authors.initials: KA
authors.lastname: Lomachenko
authors.forename: Claudio
authors.initials: C
authors.lastname: Garino
authors.forename: Erik
authors.initials: E
authors.lastname: Gallo
authors.forename: Diego
authors.initials: D
authors.lastname: Gianolio
authors.forename: Roberto
authors.initials: R
authors.lastname: Gobetto
authors.forename: Pieter
authors.initials: P
authors.lastname: Glatzel
authors.forename: Nikolay
authors.initials: N
authors.lastname: Smolentsev
authors.forename: Grigory
authors.initials: G
authors.lastname: Smolentsev
authors.forename: Alexander V
authors.initials: AV
authors.lastname: Soldatov
authors.forename: Carlo
authors.initials: C
authors.lastname: Lamberti
authors.forename: Luca
authors.initials: L
authors.lastname: Salassa