Density functional theory modeling reveals an icosahedral core with eight-electron shell closure in Au25(RS)18, explaining its anionic stability.
Density functional theory is used to explore the structure of Au25(RS)18. The preferred structure consists of an icosahedral Au13 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.
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Akola et al. (2008) studied this question.
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