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Electron and Hydride Addition to Gold(I) Thiolate Oligomers: Implications for Gold–Thiolate Nanoparticle Growth Mechanisms
Electron and hydride addition to Au(I):SR oligomers is investigated using density functional theory. Cyclic and chain-like clusters are examined in this work. Dissociation to Au– ions and Aun(SR)n+1–…
Oxidation of gold clusters by thiols.
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…
Prediction of nonradical Au(0)-containing precursors in nanoparticle growth processes.
- Brian M Barngrover, Timothy J Manges, C. Aikens
- ChemistryThe journal of physical chemistry. A
- 22 January 2015
Overall, this investigation shows how Au( 0)-containing species can be formed without assuming the formation of Au(0) atoms (radical species).
Incremental binding energies of gold(I) and silver(I) thiolate clusters.
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 as a measure of the relative stability of these systems.
The golden pathway to thiolate-stabilized nanoparticles: following the formation of gold(I) thiolate from gold(III) chloride.
It is shown that two distinct reaction pathways are possible; which pathway is accessible in a given reaction may depend on factors such as the residue group R on the incoming thiol, and that the pathway resulting in gold(III) reduction is favored for R = methyl.
NONLIN: Software for Earthquake Engineering Education
The basic features of NONLIN are described, several suggestions for use in an academic environment are provided, and the basic principle in programming NONLIN is “minimum click design”.
A topological isomer of the Au25(SR)18- nanocluster.
- M. F. Matus, S. Malola, Emily Kinder Bonilla, Brian M Barngrover, C. Aikens, H. Häkkinen
- Chemistry, PhysicsChemical communications
- 16 June 2020
Energetically low-lying structural isomers of the much-studied thiolate-protected gold cluster Au25(SR)18- are discovered from extensive (80 ns) molecular dynamics (MD) simulations using the reactive…
Theoretical examination of solvent and R group dependence in gold thiolate nanoparticle synthesis.
- Suzanne M. Neidhart, Brian M Barngrover, C. Aikens
- ChemistryPhysical chemistry chemical physics : PCCP
- 11 March 2015
The difference between methanol and benzene solvents as well as the effect of alkyl (methyl) and aromatic (phenyl) thiols on the reaction energies and barrier heights is investigated theoretically.
Computational Investigation of the Preferred Binding Modes of N2O in Group 8 Metal Complexes.
D density functional theory was utilized to study the potential binding effects in multiple group 8 metal complexes, finding N2O to be a very weakly π-accepting ligand (approximately 1/3 as effective as CO).