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The formation of gold–thiolate nanoparticles via oxidation of gold clusters by thiols is examined in this work. Using the BP86 density functional with a triple ζ basis set, the adsorption of methylthiol onto various gold clusters AunZ (n = 1–8, 12, 13, 20; Z = 0, −1, +1) and Au384+ is investigated. The rate-limiting step for the reaction of one thiol with the gold cluster is the dissociation of the thiol proton; the resulting hydrogen atom can move around the gold cluster relatively freely. The addition of a second thiol can lead to H2 formation and the generation of a gold–thiolate staple motif.


Barngrover, Brian M., and Christine M. Aikens. "Oxidation of Gold Clusters by Thiols." The Journal of Physical Chemistry A 117, no. 25 (2013): 5377-5384.

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