Journal
SCIENCE ADVANCES
Volume 2, Issue 11, Pages -Publisher
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/sciadv.1601609
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Funding
- NSF [CBET-0955148]
- School of Solar and Advanced Renewable Energy
- School of Graduate Studies
- Air Force Office of Scientific Research [FA9550-14-1-0005]
- Office of Basic Energy Sciences of the U.S. Department of Energy [FG05-86ER45234]
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Fathoming the principles underpinning the structures of monolayer-coated molecular metal nanoparticles remains an enduring challenge. Notwithstanding recent x-ray determinations, coveted veritable de novo structural predictions are scarce. Building on recent syntheses and de novo structure predictions of M3AuxAg17-x(TBBT)(12), where M is a counter-cation, x = 0 or 1, and TBBT is 4-tert-butylbenzenethiol, we report an x-ray-determined structure that authenticates an a priori prediction and, in conjunction with first-principles theoretical analysis, lends force to the underlying forecasting methodology. The predicted and verified Ag(SR)(3) monomer, together with the recently discovered Ag-2(SR)(5) dimer and Ag-3(SR)(6) trimer, establishes a family of unique mount motifs for silver thiolate nanoparticles, expanding knowledge beyond the earlier-known Au-S staples in thiol-capped gold nanoclusters. These findings demonstrate key principles underlying ligand-shell anchoring to the metal core, as well as unique T-like benzene dimer and cyclic benzene trimer ligand bundling configurations, opening vistas for rational design of metal and alloy nanoparticles.
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