Is Iodate a Strongly Hydrated Cation? Marcel D. Baer, Van-Thai Pham, John L. Fulton, Gregory K. Schenter, Mahalingam Balasubramanian†, and Christopher J. Mundy Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, Richland, Washington, 99354 †Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439
Page Contents: S2 Figure S1. XAFS chi(k) plots showing experimental aqueous 0.4 m LiIO3, the global model fit using FEFF9, and DFT-molecular dynamics results. S3 Figure S2 L3-edge XAFS spectra showing relative contributions from three different O shells S4 Figure S3 FEFF9 model fits to MD-XAFS spectra with and without the third O shell. S5 Figure S4 FEFF9 model fits to experimental XAFS spectra with and without the third O shell S6 Figure S5 Global FEFF9 fitting for solid standard LiIO3, K-edge plots S7 Figure S6 Global FEFF9 fitting for solid standard LiIO3, L3-edge plots S8 Details of DFT-MD (CP2K) methods for simulation of aqueous IO3-
S 1
Figure S1 XAFS k2chi(k) plots showing K-, L1-, L3-edge data for 0.4 m LiIO3 with global fitting to the FEFF9 model generating the parameters listed in Table 1. Also show are the k2chi(k) plots from the DFT MD simulation.
S 2
Figure S2 L3-edge XAFS spectra showing relative contributions from three different O shells about the I atom derived from the FEFF9 fitting process. (The IO3multiple scattering paths are not shown.) Signal from first three waters about IO3-
Signal from 6 H2O hydrating O’s of IO3-
k2 Im[chi(R)] (Å-3) k2 weighting 2.0
