On the structure of thiolate-protected Au25

Jaakko Akola; Michael Walter; Robert L. Whetten; Hannu Häkkinen; Henrik Grönbeck

doi:10.1021/ja800594p

On the structure of thiolate-protected Au₂₅

Jaakko Akola, Michael Walter, Robert L. Whetten, Hannu Häkkinen, Henrik Grönbeck

Research output: Contribution to journal › Article › peer-review

690 Scopus citations

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.

Original language	English (US)
Pages (from-to)	3756-3757
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	130
Issue number	12
DOIs	https://doi.org/10.1021/ja800594p
State	Published - Mar 26 2008
Externally published	Yes

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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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.",

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AU - Akola, Jaakko

AU - Walter, Michael

AU - Whetten, Robert L.

AU - Häkkinen, Hannu

AU - Grönbeck, Henrik

PY - 2008/3/26

Y1 - 2008/3/26

N2 - 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.

AB - 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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On the structure of thiolate-protected Au₂₅

Abstract

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