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Figure 3
Schematic showing a comparison of Fourier transforms of EXAFS fits performed using phase and amplitude parameters calculated from the resting crystal structure (red) and the DFT-calculated structure (blue). Both structures reasonably fit the EXAFS data. The Ni K-pre-edge DFT simulation successfully differentiates between the incorrect (crystal structure) and the final optimized CO-bound models.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 25| Part 4| July 2018| Pages 944-952
https://doi.org/10.1107/S1600577518008779
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