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Figures 3A-3D: Simulated anion photoelectron spectra [based on the density-functional theory (DFT) calculation with the PBEPBE/LANL2DZ functional and basis set] for all of the candidate lowest-energy isomers of
Au¯17 (C), and
Au¯18 (D) identified in Fig. 3 A–D, respectively.
Figures 4A-4E: Top-10 lowest-energy isomers of Au¯15, Au¯16, Au¯17, Au¯18, and Au¯19 obtained from a basin-hopping global search combined with DFT optimization and total-energy calculation.
Table 2: The experimental adiabatic detachment energies (ADEs) for Au¯n (n = 15–19) measured from the threshold of the first photoelectron band.