Oxidation of Gold Clusters by Thiols

Authors

Brian M. Barngrover, Stephen F Austin State UniversityFollow
Christine M. Aikens

Document Type

Article

Publication Date

2013

Abstract

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 Au_n^Z (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.

Comments

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.

Posted with permission from the American Chemical Society.

Repository Citation

Barngrover, Brian M. and Aikens, Christine M., "Oxidation of Gold Clusters by Thiols" (2013). Faculty Publications. 51.
https://scholarworks.sfasu.edu/chemistry_facultypubs/51