| 16706449 |
Hakkinen H, Walter M, Gronbeck H: Divide and protect: capping gold nanoclusters with molecular gold-thiolate rings. J Phys Chem B. 2006 May 25;110(20):9927-31.
Density functional theory calculations are used to explore phosphine- and thiolate-protected gold nanoclusters, namely, Au (39)(PH (3))(14) Cl (6) and Au (38)(SCH (3))(24). For Au (38)(SCH (3))(24), a novel structural motif is predicted, consisting of ringlike (AuSCH (3))(4) units protecting a central Au (14) core. The calculated optical spectrum of this species features a large optical gap (about 1.5 eV) and a prominently peaked structure, correlating with experimental findings of "molecular-like spectra" of thiolate-protected 1.1 nm gold nanoparticles. Ligand-ligand interactions and steric effects in the ligand shell are suggested as possible driving forces toward an ordered gold core structure. A novel mechanism for ligand-exchange reactions on gold clusters is proposed. |
6(0,0,1,1) |