Negatively Charged Silver-Doped Gold Nanoscale Clusters

TL;DR

This study investigates the structural and electronic properties of negatively charged gold-silver alloy nanoparticles, revealing silver atom preferences and binding characteristics using computational simulations.

Contribution

It provides new insights into how silver atoms incorporate into gold nanoparticles and their binding preferences, advancing understanding of doped nanostructures.

Findings

Silver atoms prefer to form Au2 clusters on the surface.

Silver-gold binding is weaker than gold-gold binding.

Multiple silver atoms can be accommodated within the nanoparticle.

Abstract

Gold nanoparticles (GNPs) constitute a breakthrough in modern chemistry. The recent success in the synthesis and total structure determination of the precise-composition GNPs provides exciting opportunities for fundamental studies and development of novel applications. GNPs allow for specific number of alien metal atoms to be incorporated into the gold core. Doping tunes optical, structural, and electronic properties of the nanostructure. This work examines silver-doped negatively charged Au25Ag25-N (N=1,2,3) GNPs using PM7-MD. GNP is shown to accommodate multiple silver atoms, whereas silver atoms prefer to create Au2 clusters at the surface. Silver-gold binding appears inferior to the gold-gold binding.