Silver exchange dynamics in monolayer-protected doped gold clusters.

Area of Science:

• Nanoparticle Chemistry
• Materials Science
• Computational Chemistry

Background:

• Inter-cluster exchange reactions allow synthesis of heterometallic clusters.
• Previous studies lacked explicit simulation of cluster-cluster collision dynamics.
• Understanding these reactions is key to precise nanomaterial synthesis.

Purpose of the Study:

• To elucidate the mechanism of inter-cluster exchange reactions in nanoparticles.
• To simulate nanoparticle collisions and track atom exchange in real time.
• To demonstrate a general computational strategy for reactive nanomaterial collisions.

Main Methods:

• Direct dynamics simulations.
• Quantum-based semiempirical potentials.
• Modeling collisions between silver-doped and undoped gold nanoparticles.

Main Results:

• Restructuring at the core-monolayer interface initiates metal atom exposure.
• Thiolate ligands mediate silver atom transfer via metal-sulfur interactions.
• Real-time simulation captured the complete atom exchange process.

Conclusions:

• The study provides the first real-time dynamics of inter-cluster atom exchange.
• Thiolate ligand stabilization is critical for atom transfer during collisions.
• The developed simulation strategy is applicable to broader nanomaterial dynamics.