6533b85bfe1ef96bd12bbcd5
RESEARCH PRODUCT
Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)2CuCl4
Ondřej ŠIprJiří VackářAlexei Kuzminsubject
Nuclear and High Energy PhysicsRadiationMaterials scienceStructure (category theory)Propagator02 engineering and technology021001 nanoscience & nanotechnologyBlock (periodic table)01 natural sciencesMolecular physicsXANESVibrationK-edge0103 physical sciencesPolarization dependentAbsorption (chemistry)010306 general physics0210 nano-technologyInstrumentationdescription
Polarization-dependent damping of the fine structure in the CuK-edge spectrum of creatinium tetrachlorocuprate [(creat)2CuCl4] in the X-ray absorption near-edge structure (XANES) region is shown to be due to atomic vibrations. These vibrations can be separated into two groups, depending on whether the respective atoms belong to the same molecular block; individual molecular blocks can be treated as semi-rigid entities while the mutual positions of these blocks are subject to large mean relative displacements. The effect of vibrations can be efficiently included in XANES calculations by using the same formula as for static systems but with a modified free-electron propagator which accounts for fluctuations in interatomic distances.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-10-12 | Journal of Synchrotron Radiation |