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Divide and Protect: Capping Gold Nanoclusters with Molecular Gold−Thiolate Rings by Hannu Häkkinen; Michael Walter; Henrik Grönbeck is a Chemistry article available to read on EtoBox.

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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.

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Author

Hannu Häkkinen; Michael Walter; Henrik Grönbeck

Publisher

American Chemical Society (ACS)

Published

2006

Language

EN

Field

Chemistry (Physical Sciences)