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    Detaching Thiolates from Copper and Gold Clusters:  Which Bonds to Break?
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    Contribution from the Center for Computational Materials Science (CCMS), Slovak University of Technology (FEI STU), Ilkovičova 3, 81219, Bratislava, Slovakia; International School for Advanced Studies (ISAS/SISSA), 4 Via Beirut, 34014 Trieste, Italy; and Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany
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    Cite this: J. Am. Chem. Soc. 2004, 126, 38, 12103–12111
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    https://doi.org/10.1021/ja047946j
    Published September 4, 2004
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    Abstract

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    The interaction of alkanethiolates with small coinage metal clusters of copper and gold was studied based on density functional theory with a focus on the metal−thiolate junction. Calculation of fragmentation energies indicate that for Cun−thiolate (n = 1,3,5,7, and 9) there is a progressive lowering in energy for the fragmentation of the S−C bond in the thiolate from a value of 2.9 eV for n = 1 to 1.4 eV for n = 9. The detailed electronic origins of this specific weakening are attributed to a polarization of electron density in the S−C bond as induced by bonding with the Cun cluster. For the gold analogues, this effect is not observed and fragmentation at the S−C bond experiences only a slight 10% destabilization as n increases from 3 to 9. The relativistic origin of this difference between Cu and Au is discussed, and an analysis of bonding considerations is presented.

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     Slovak University of Technology (FEI STU).

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     International School for Advanced Studies (ISAS/SISSA).

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     Ruhr-Universität Bochum.

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    Benchmark calculations compared to available experimental data, results comparisons from plane-waves vs Gaussian basis sets, 19-electron Cu pseudopotential tests, DFT and MP2 results, detailed data for the longer chain length species, the NR gold pseudopotential tests, and details of the surface calculations. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cite this: J. Am. Chem. Soc. 2004, 126, 38, 12103–12111
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    https://doi.org/10.1021/ja047946j
    Published September 4, 2004
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