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March 1, 2008Journal of the American Chemical Society730 citations

On the Structure of Thiolate-Protected Au25

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JAJaakko AkolaMWMichael WalterRWRobert L. Whetten

Key Points

  • Determine the atomic structure and explain the origins of electronic stability in thiolate-protected 25-atom gold nanoclusters.
  • Performed first-principles density functional theory (DFT) calculations to model and optimize candidate structural geometries of Au25(RS)18.
  • Computed theoretical X-ray diffraction (XRD) patterns and optical absorption spectra to compare with experimental data.
  • Identified the preferred ground-state geometry as an icosahedral Au13 core protected by six RS-Au-RS-Au-RS oligomeric units.
  • Established that enhanced anionic stability stems from closing an eight-electron shell of delocalized Au(6s) electrons.
  • Demonstrated good agreement between calculated XRD patterns, optical spectra, and experimental measurements.

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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Cite This Study

Akola et al. (2008) studied this question.

synapsesocial.com/papers/69daa0ab615cc0c8eaa3c1e3https://doi.org/10.1021/ja800594p
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