A model metal potential exhibiting polytetrahedral clusters

TL;DR

This paper identifies the global minimum structures of aluminium-like clusters up to 190 atoms, revealing predominantly polytetrahedral arrangements with disclinations, and suggests a transition to face-centered cubic structures beyond 500 atoms.

Contribution

It introduces a new model potential for aluminium clusters and characterizes their global minima, highlighting structural transitions with increasing cluster size.

Findings

Most clusters have polytetrahedral structures with disclinations.

Larger clusters tend toward face-centered cubic structures beyond N=500.

The study provides insights into the structural evolution of aluminium clusters.

Abstract

Putative global minima have been located for clusters interacting with an aluminium glue potential for N<190. Virtually all the clusters have polytetrahedral structures, which for larger sizes involve an ordered array of disclinations that are similar to those in the Z, H and sigma Frank-Kasper phases. Comparisons of sequences of larger clusters suggest that the majority of the global minima will adopt the bulk face-centred-cubic structure beyond N=500.