Incremental Binding Energies of Gold (I) and Silver (I) Thiolate Clusters

Authors

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

Document Type

Article

Publication Date

2011

Abstract

Density functional theory is used to find incremental fragmentation energy, overall dissociation energy, and average monomer fragmentation energy of cyclic gold(I) thiolate clusters and anionic chain structures of gold(I) and silver(I) thiolate clusters as a measure of the relative stability of these systems. Two different functionals, BP86 and PBE, and two different basis sets, TZP and QZ4P, are employed. Anionic chains are examined with various residue groups including hydrogen, methyl, and phenyl. Hydrogen and methyl are shown to have approximately the same binding energy, which is higher than phenyl. Gold–thiolate clusters are bound more strongly than corresponding silver clusters. Lastly, binding energies are also calculated for pure Au₂₅(SR)₁₈^–, Ag₂₅(SR)₁₈^–, and mixed Au₁₃(Ag₂(SH)₃)₆^– and Ag₁₃(Au₂(SH)₃)₆^– nanoparticles.

Comments

Barngrover, Brian M., and Christine M. Aikens. "Incremental binding energies of gold (I) and silver (I) thiolate clusters." The Journal of Physical Chemistry A 115, no. 42 (2011): 11818-11823.

Posted with permission from the American Chemical Society.

Repository Citation

Barngrover, Brian M. and Aikens, Christine M., "Incremental Binding Energies of Gold (I) and Silver (I) Thiolate Clusters" (2011). Faculty Publications. 53.
https://scholarworks.sfasu.edu/chemistry_facultypubs/53