Issue 45, 2013

On the structure of the thiolated Au15 cluster

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

Supplementary files

Article information

Article type
Communication
Submitted
09 Sep 2013
Accepted
09 Oct 2013
First published
14 Oct 2013

Phys. Chem. Chem. Phys., 2013,15, 19557-19560

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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