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

A. Tlahuice-Flores

doi:10.1039/C4CP05695G

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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^a

Author affiliations

^a CICFIM-Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, NL 66450, Mexico
E-mail: tlahuicef@gmail.com

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.

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Article information

DOI: https://doi.org/10.1039/C4CP05695G
Article type: Communication
Submitted: 06 Dec 2014
Accepted: 20 Jan 2015
First published: 23 Jan 2015

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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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