view article

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
Follow J. Synchrotron Rad.
Sign up for e-alerts
Follow J. Synchrotron Rad. on Twitter
Follow us on facebook
Sign up for RSS feeds