Published Research - Department of Chemistry

 

Date of this Version

May 2006

Comments

Not published in the printed edition of the paper; presented online at: http://www.pnas.org/cgi/content/full/0600637103/DC1 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: http://www.pnas.org/cgi/doi/10.1073/pnas.0600637103 Copyright © 2006 by The National Academy of Sciences of the USA. Used by permission.

Abstract

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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