Fig. 4. (a) Optimized geometries of Cu dimers A-G, and ZCuOH for reference. (b)/(c) Aggregate Cu–O distance (b) and Cu–Cu distance (c) histograms for dimers A–G and ZCuOH collected over 150 ps 300 K AIMD. Bridging Ob and OH distances are presented in blue, Of distances are in pink, Cu–Cu distances are in green. (d) Averaged spectra of Cu dimers A–G (left panel is from 0–20 000 cm–1, right panel is from 0 to 50 000 cm–1, each spectra is offset on the y-axis). Colors of spectra are consistent with those in (a). Averaged ZCuOH spectrum is plotted at the bottom in black for reference.
