On the structure of thiolate-protected Au25.
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.
Akola
Jaakko
J
Department of Physics, Nanoscience Center, FIN-40014 University of Jyväskylä, Finland.
Walter
Michael
M
Whetten
Robert L
RL
Häkkinen
Hannu
H
Grönbeck
Henrik
H
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*
D008024:Ligands; D050607:Organogold Compounds; D013438:Sulfhydryl Compounds