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Issue 8, 2011
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A 58-electron superatom-complex model for the magic phosphine-protected gold clusters (Schmid-gold, Nanogold®) of 1.4-nm dimension

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Abstract

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®) 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 [Au39(PR3)14Cl6]−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 [Au69(PR3)20Cl12]−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 Au55(PR3)12X6. Critical comparisons are made to recent experiments (NMR and mass spectrometry).

Graphical abstract: A 58-electron superatom-complex model for the magic phosphine-protected gold clusters (Schmid-gold, Nanogold®) of 1.4-nm dimension

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Publication details

The article was received on 28 Jan 2011, accepted on 10 May 2011 and first published on 02 Jun 2011


Article type: Edge Article
DOI: 10.1039/C1SC00060H
Citation: Chem. Sci., 2011,2, 1583-1587
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    A 58-electron superatom-complex model for the magic phosphine-protected gold clusters (Schmid-gold, Nanogold®) of 1.4-nm dimension

    M. Walter, M. Moseler, R. L. Whetten and H. Häkkinen, Chem. Sci., 2011, 2, 1583
    DOI: 10.1039/C1SC00060H

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