Confirmation of a de novo structure prediction for an atomically precise monolayer-coated silver nanoparticle.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 28138537.
- Also identified by DOI 10.1126/sciadv.1601609 and PMC identifier 5262450.
- Licence recorded as CC BY-NC.
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Abstract
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 <i>M</i><sub>3</sub>Au <sub><i>x</i></sub> Ag<sub>17-<i>x</i></sub> (TBBT)<sub>12</sub>, where <i>M</i> is a countercation, <i>x</i> = 0 or 1, and TBBT is 4-<i>tert</i>-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(S<i>R</i>)<sub>3</sub> monomer, together with the recently discovered Ag<sub>2</sub>(S<i>R</i>)<sub>5</sub> dimer and Ag<sub>3</sub>(S<i>R</i>)<sub>6</sub> 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.