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. 2015 Jul 8;6:7664. doi: 10.1038/ncomms8664

Figure 4. Simulated Ag K-edge XANES spectra and linear combination fitting results.

Figure 4

(a) Representative illustrations of the {110} DFT-optimized models with different Cl− coverages. The Cl− was enlarged to more clearly see the different coverages. (b) Averaged XANES simulation from each DFT-modelled surface with 0, 0.25, 0.50, 0.75 and 1.0 ML Cl− coverages. The averaged spectra were normalized to their absorption energies and used as individual standards to conduct a linear combination fit of the experimental data. The closeness of the averaged model spectra to the experimental spectra are represented by the R-factors shown in c. The closest fit is characterized by the lowest R-factor, also indicated by the red arrow for each surface.