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RESEARCH PRODUCT
On the Structure of Thiolate-Protected Au25
Michael WalterHannu HäkkinenRobert L. WhettenJaakko AkolaHenrik Grönbecksubject
Models MolecularMolecular StructureChemistryIcosahedral symmetrySuperatomShell (structure)General ChemistryElectronCrystallography X-RayLigandsBiochemistryCatalysisIonCrystallographyDelocalized electronColloid and Surface ChemistryModels ChemicalNanoparticlesMoleculeDensity functional theorySulfhydryl CompoundsOrganogold Compoundsdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-03-07 | Journal of the American Chemical Society |