Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide The synthesis of ligand-conjugated gold nanoclusters has attracted significant attention due to its ability to achieve precise control over cluster size selectivity. Among these, Au 25 (SR) 18 –, where R represents an alkyl group, is one of the earliest being synthesized with a very high yield, although its growth mechanism is yet to be fully understood. Using density functional theory, we present the results of a theoretical investigation on the growth process of Au 25 (SR) 18 –, beginning from Au 13 (SR) 12 – . Our findings indicate that the sulfur atoms in the core structure of Au 13 (SR) 12 – preferentially bond with Au-thiol monomers. Monomers attached to two adjacent triangular faces form a staple motif of the gold–sulfur chain, releasing a single linear thiol radical. These reactions occur along the six mutually perpendicular ridges of the Au 13 core. The remaining eight triangular faces, linked with linear alkyl parts, cannot bind additional Au-thiol monomers, stopping cluster growth. Furthermore, the capping gold–sulfur chains play a protective role for the core, facilitating the stable formation of the Au 25 (SR) 18 – cluster, as confirmed experimentally.
Source: ACS Omega
Authors: Chunhui Liu, Haiying He, Ravindra Pandey, Shashi P. Karna
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,935
Funder: Army Research Office
Award: G3286747527
OpenAlex ID: W4409051372