# Size dependent rearrangements in monometallic clusters

## TL;DR

This study uses molecular dynamics simulations to explore how the size and material of monometallic nanoparticles influence their structural rearrangements and stability, revealing size-dependent mechanisms and critical transition points.

## Contribution

It identifies size-dependent structural mechanisms in monometallic nanoparticles and links critical sizes to material properties like bulk modulus and cohesive energy.

## Key findings

- Discovered size-dependent structural mechanisms in nanoparticles.
- Identified critical sizes for different materials where rearrangements change.
- Linked critical sizes to material properties such as bulk modulus and cohesive energy.

## Abstract

Morphology and its stability are essential features to address physicochemical properties of metallic nanoparticles. By means of Molecular Dynamics based simulations we show a complex dependence on the size and material of common structural mechanisms taking place in mono-metallic nanoparticles at icosahedral magic sizes. We show that the well known Lipscomb s Diamond Square Diamond mechanisms, single step screw dislocation motions of the whole cluster, take place only below a given size which is material dependent. Above that size, layer by layer dislocations and/or surface peeling are likely to happen, leading to low symmetry defected motifs. The material dependence of this critical size is similar to the crossover sizes among structural motifs, based on the ration between the bulk modulus and atomic cohesive energy.