On the Structure of Thiolate-Protected Au25

On the Structure of Thiolate-Protected Au25

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 delocalize...

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Veröffentlicht in:Journal of the American Chemical Society 2008-03, Vol.130 (12), p.3756-3757
Hauptverfasser: Akola, Jaakko, Walter, Michael, Whetten, Robert L, Häkkinen, Hannu, Grönbeck, Henrik
Format: Artikel
Sprache:eng
Schlagworte:
Crystallography, X-Ray
Ligands
Models, Chemical
Models, Molecular
Molecular Structure
Nanoparticles - chemistry
Organogold Compounds - chemistry
Sulfhydryl Compounds - chemistry
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Zusammenfassung: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.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja800594p