Akola, Jaakko Walter, Michael Whetten, Robert L. Häkkinen, Hannu Grönbeck, Henrik On the Structure of Thiolate-Protected Au<sub>25</sub> Density functional theory is used to explore the structure of Au<sub>25</sub>(RS)<sub>18</sub>. The preferred structure consists of an icosahedral Au<sub>13</sub> core protected by 6 RS−Au−RS−Au−RS units. The enhanced stability of the structure as an anion is found to originate from closure of an eight-electron shell for delocalized Au(6s) electrons. The evaluated XRD pattern and optical spectra are in good agreement with experimental data. RS;13 core;XRD pattern 2008-03-26
    https://acs.figshare.com/articles/journal_contribution/On_the_Structure_of_Thiolate_Protected_Au_sub_25_sub_/2948998
10.1021/ja800594p.s002