title: On the structure of thiolate-protected Au25.
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.
authors.affiliation: Department of Physics, Nanoscience Center, FIN-40014 University of Jyväskylä, Finland.
authors.forename: Jaakko
authors.initials: J
authors.lastname: Akola
authors.forename: Michael
authors.initials: M
authors.lastname: Walter
authors.forename: Robert L
authors.initials: RL
authors.lastname: Whetten
authors.forename: Hannu
authors.initials: H
authors.lastname: Häkkinen
authors.forename: Henrik
authors.initials: H
authors.lastname: Grönbeck
mesh_terms: D018360:Crystallography, X-Ray; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D053758:Nanoparticles / Q000737:chemistry*; D050607:Organogold Compounds / Q000737:chemistry*; D013438:Sulfhydryl Compounds / Q000737:chemistry*
chemical_list: D008024:Ligands; D050607:Organogold Compounds; D013438:Sulfhydryl Compounds