Structural Consequences of the Range of the Interatomic Potential: a Menagerie of Clusters

TL;DR

This study explores how the global minimum structures of atomic clusters change with the range of the Morse interatomic potential, revealing transitions from ordered to amorphous structures and aiding experimental interpretation.

Contribution

It systematically analyzes the structural evolution of clusters with varying interatomic potential ranges, linking potential range to cluster geometry and disorder.

Findings

Decreasing potential range destabilizes strained structures.

Global minima transition from icosahedral to amorphous with decreasing range.

Larger clusters develop disordered disclination networks resembling liquids.

Abstract

We have attempted to find the global minima of clusters containing between 20 and 80 atoms bound by the Morse potential as a function of the range of the interatomic force. The effect of decreasing the range is to destabilize strained structures, and hence the global minimum changes from icosahedral to decahedral to face-centred-cubic as the range is decreased. For N>45 the global minima associated with a long-ranged potential have polytetrahedral structures involving defects called disclination lines. For the larger clusters the network of disclination lines is disordered and the global minimum has an amorphous structure resembling a liquid. The size evolution of polytetrahedral packings enables us to study the development of bulk liquid structure in finite systems. As many experiments on the structure of clusters only provide indirect structural information, these results will be very useful in aiding the interpretation of experiment. They also provide candidate structures for theoretical studies using more specific and computationally expensive descriptions of the interatomic interactions. Furthermore, Morse clusters provide a rigorous testing ground for global optimization methods.