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

Figure 2. DFT model-optimization results.

Figure 2

(a) Side and top-down views of DFT-optimized structures with Cl− coverage of 0.25 ML Cl−, 0.75 ML Cl−, 0.50 ML Cl− and 0.50 ML Cl− for the {111}, {110}, {310} and {720} NC surfaces, respectively. (b) Calibration curves of Cl− coverage versus Ag–Cl CN for each calculated surface, and the corresponding experimental Cl− coverage.