Journal
CHEMICAL SCIENCE
Volume 2, Issue 8, Pages 1583-1587Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1sc00060h
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Funding
- HPC-EUROPA2 project [228398]
- European Community
- Deutsche Forschungsgemeinschaft
- Academy of Finland
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We have re-investigated the structural identity of the famous gold-phosphine-halide Au:PR3:X compound having 55-69 gold atoms and core size of 1.4 nm (similar to Schmid gold or Nanogold(R)) from the viewpoint of the Superatom-Complex (SAC) model for ligand protected metal clusters, and in consideration of the ligand-adatom groups observed previously for the structurally known 39-atom cluster [Au-39(PR3)(14)Cl-6](-1). Density functional theory is used to define the formation energy of various compositions and structures, enabling a comparison of the stability of different cluster-sizes. In agreement with the SAC model, we find a strong correlation between optimal energy and delocalized electron shell closings: The 58 electron shell closing is a driving force behind the energetics. Of all compositions studied here, the energetically best one is [Au-69(PR3)(20)Cl-12](-1) anion, which has a truncated decahedral 37-atom core encapsulated by 20 Au:PR3 and 12 Au-Cl groups. It is energetically and chemically far superior to the standard models based on Au-55(PR3)(12)X-6. Critical comparisons are made to recent experiments (NMR and mass spectrometry).
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