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Issue 8, 2015
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New insight into the structure of thiolated gold clusters: a structural prediction of the Au187(SR)68 cluster

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Abstract

The structure of the thiolated Au187 cluster has been elucidated by density functional theory calculations. The structural model comprises a Marks-decahedral Au153 core protected with 34 monomer motifs. The predicted structure accomplished in this study is in good agreement with the experimental X-ray diffraction pattern. It is noteworthy that the used methodology represents an advance in the prediction of the molecular structure of thiolated gold clusters constituted by hundreds of gold atoms.

Graphical abstract: New insight into the structure of thiolated gold clusters: a structural prediction of the Au187(SR)68 cluster

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Publication details

The article was received on 06 Dec 2014, accepted on 20 Jan 2015 and first published on 23 Jan 2015


Article type: Communication
DOI: 10.1039/C4CP05695G
Citation: Phys. Chem. Chem. Phys., 2015,17, 5551-5555
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    New insight into the structure of thiolated gold clusters: a structural prediction of the Au187(SR)68 cluster

    A. Tlahuice-Flores, Phys. Chem. Chem. Phys., 2015, 17, 5551
    DOI: 10.1039/C4CP05695G

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