Nucleation and Growth of Stellated Gold Clusters: Experimental Synthesis and Molecular Dynamics Study

TL;DR

This study combines experimental synthesis and molecular dynamics simulations to investigate the structure, energetics, and stability of large stellated gold clusters, revealing their shape retention and coexistence of different structures at room temperature.

Contribution

It provides the first comprehensive molecular dynamics analysis of large stellated gold clusters, linking experimental observations with theoretical predictions.

Findings

Stellated gold clusters maintain star-like shapes at large sizes.

Different stellated structures may coexist at room temperature.

Simulation results align with experimental data.

Abstract

An experimental and theoretical study on the structure and energetics of stellated gold clusters at several sizes is presented. Systematic molecular dynamics simulations on Kepler-Poisont classified clusters are performed based on cubo-octahedral and icosahedral cores, following present and previous studies that suggest stellated clusters grew up from these seeds. For cluster sizes up to 10802 atoms full atomistic molecular dynamics simulations at room temperature have been carried out. Results show that stellated clusters in the bigger size regime maintain their star-like shape at room temperature, and by means of linear fitting of energy data to proper function models, it is predicted that the two type of stellated structures might coexist at room temperature for relatively large sizes, being these findings in good agreement with experimental results.