Published Research - Department of Chemistry


Date of this Version

May 2006


Not published in the printed edition of the paper; presented online at: Paper published in Proceedings of the National Academy of Sciences of the United States of America, vol. 103, no. 22 (May 30, 2006), pp. 8326–8330. Published online May 19, 2006: Copyright © 2006 by The National Academy of Sciences of the USA. Used by permission.


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¯15 (A),
Au¯16 (B),
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.

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