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Issue 14, 2012
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The halogen analogs of thiolated gold nanoclusters

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Is it possible to replace all the thiolates in a thiolated gold nanocluster with halogens while still maintaining the geometry and the electronic structure? In this work, we show from density functional theory that such halogen analogs of thiolated gold nanoclusters are highly likely. Using Au25X18 as an example, where X = F, Cl, Br, or I replaces –SR, we find that Au25Cl18 demonstrates a high similarity to Au25(SR)18 by showing Au–Cl distances, Cl–Au–Cl angles, band gap, and frontier orbitals similar to those in Au25(SR)18. DFT-based global minimization also indicates the energetic preference of staple formation for the Au25Cl18 cluster. The similarity between Aum(SR)n and AumXn could be exploited to make viable AumXn clusters and to predict structures for Aum(SR)n.

Graphical abstract: The halogen analogs of thiolated gold nanoclusters

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Publication details

The article was received on 16 Feb 2012, accepted on 29 Mar 2012 and first published on 02 Apr 2012

Article type: Paper
DOI: 10.1039/C2NR30377A
Citation: Nanoscale, 2012,4, 4234-4239
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    The halogen analogs of thiolated gold nanoclusters

    D. Jiang and M. Walter, Nanoscale, 2012, 4, 4234
    DOI: 10.1039/C2NR30377A

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