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J Am Chem Soc. 2008 Mar 26;130(12):3756-7. doi: 10.1021/ja800594p. Epub 2008 Mar 6.

On the structure of thiolate-protected Au25.

Author information

1
Department of Physics, Nanoscience Center, FIN-40014 University of Jyväskylä, Finland.

Abstract

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.

PMID:
18321117
DOI:
10.1021/ja800594p
[Indexed for MEDLINE]

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