On the Structure of Thiolate-Protected Au 25
Georgia Institute of Technology · University of Jyväskylä · +1 more institution
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.
Citation impact
- FWCI
- 31.87
- Percentile
- 100%
- References
- 28
Authors
5- JAJaakko AkolaCorresponding
Georgia Institute of Technology, University of Jyväskylä, Chalmers University of Technology
- MWMichael Walter
University of Jyväskylä, Georgia Institute of Technology, Chalmers University of Technology
- RLRobert L. Whetten
University of Jyväskylä, Georgia Institute of Technology, Chalmers University of Technology
- HHHannu Häkkinen
Chalmers University of Technology, Georgia Institute of Technology, University of Jyväskylä
- HGHenrik Grönbeck
Chalmers University of Technology, University of Jyväskylä, Georgia Institute of Technology
Topics & keywords
- Chemistry
- Delocalized electron
- Icosahedral symmetry
- Superatom
- Ion
- Crystallography
- Density functional theory
- Electron