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Issue 45, 2013
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On the structure of the thiolated Au15 cluster

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Abstract

The structure of the Au15–thiolate cluster has been elucidated using a DFT approach, and it is demonstrated to comprise a Au4–tetrahedron core protected solely by the combination of two concatenated staple motifs. The longer motif efficiently wraps the core, and threads the shorter one. The structural assignment is supported by comparison to the powder X-ray diffraction pattern and, via time dependent-DFT calculations, to the optical and chiroptical (CD) absorption spectra. The calculated CD spectrum features a characteristic strong peak centered at 3.48 eV in accordance with the experimental profile. These results confirm the existence of long Au(I)–thiolate motifs as protecting units of small thiolated gold clusters with a thiolate-to-gold ratio comparable to the Au15(SR)13 cluster.

Graphical abstract: On the structure of the thiolated Au15 cluster

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Publication details

The article was received on 09 Sep 2013, accepted on 09 Oct 2013 and first published on 14 Oct 2013


Article type: Communication
DOI: 10.1039/C3CP53837K
Citation: Phys. Chem. Chem. Phys., 2013,15, 19557-19560
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    On the structure of the thiolated Au15 cluster

    A. Tlahuice-Flores, M. Jose-Yacamán and R. L. Whetten, Phys. Chem. Chem. Phys., 2013, 15, 19557
    DOI: 10.1039/C3CP53837K

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