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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
A photo-induced excited state structure of a hetero-bimetallic ionic pair complex, Nd(DMA)4(H2O)4Fe(CN)6·3H2O,
Helle Svendsen1, Jacob Overgaard, Yu-Sheng Chen
1Centre for Materials Crystallography, Department of Chemistry and iNANO, Aarhus University, DK-8000 Aarhus C, Denmark.
Abstract:
The excited state crystal structure of the ionic complex (Nd(DMA)(4)(H(2)O)(4)-Fe(CN)(6)·3H(2)O (DMA = dimethylacetamide) has been determined at 15 K upon UV illumination by single crystal X-ray diffraction. Significant structural changes are observed around the Fe site in the excited state. These changes are similar to those observed for a related molecular compound exhibiting photomagnetic properties.
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