Geometry and charge state of mixed-ligand Au13 nanoclusters

A. I. Frenkel, L. D. Menard, P. Northrup, J. A. Rodriguez, F. Zypman, D. Glasner, S. P. Gao, H. Xu, J. C. Yang, R. G. Nuzzo

Research output: Chapter in Book/Report/Conference proceedingConference contribution


The integration of synthetic, experimental and theoretical tools into a self-consistent data analysis methodology allowed us to develop unique new levels of detail in nanoparticle characterization. We describe our methods using an example of Au13 monolayer-protected clusters (MPCs), synthesized by ligand exchange methods. The combination of atom counting methods of scanning transmission electron microscopy and Au L3-edge EXAFS allowed us to characterize these clusters as icosahedral, with surface strain reduced from 5% (as in ideal, regular icosahedra) to 3%, due to the interaction with ligands. Charge transfer from Au to the thiol and phosphine ligands was evidenced by S and P K-edge XANES. A comparison of total energies of bare clusters of different geometries was performed by equivalent crystal theory calculations.

Original languageEnglish (US)
Title of host publicationX-RAY ABSORPTION FINE STRUCTURE - XAFS13
Subtitle of host publication13th International Conference
Number of pages3
StatePublished - 2007
EventX-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference - Stanford, CA, United States
Duration: Jul 9 2006Jul 14 2006

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


OtherX-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference
Country/TerritoryUnited States
CityStanford, CA


  • Electron microscopy
  • Nanoclusters
  • Total energy calculations

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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