Microcanonical Molecular Dynamic Simulations of Au Nanoclusters

TL;DR

This paper uses microcanonical molecular dynamics simulations to analyze the structural and energetic properties of gold nanoclusters with varying atom counts, revealing their potential for technological applications.

Contribution

It introduces a detailed simulation approach for Au nanoclusters using microcanonical ensemble, focusing on energy and structural analysis at 0 K.

Findings

Identification of lowest energy structures of Au nanoclusters

Analysis of energy variation with cluster size

Insights into structural stability of nanoclusters

Abstract

In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal clusters are important due their interesting properties when compared to bulk materials; hence they have potential technological applications. Specifically, we study the Au nanoclusters through classical molecular dynamics simulations; we analyze the total and potential energy as a function of time. Likewise, we study the geometrical structures of Au Nanocluster corresponding to the lowest energy states at 0 K. We consider the method of microcanonical ensemble, and we carry out computer simulations by operating the XMD software package and the atomistic configuration viewer AtomEye.