Formation of cluster crystals in an ultra-soft potential model on a spherical surface

TL;DR

This paper explores how ultra-soft particles on a spherical surface form cluster crystals, using theoretical and simulation methods to understand the influence of curvature and topological defects on their structure.

Contribution

It generalizes a clustering criterion to spherical systems and compares DFT and Monte Carlo simulations to analyze cluster formation and defect stability.

Findings

Cluster crystals form under specific interaction conditions.

Disclinations are less stable and smaller than regular clusters.

Sphere curvature influences defect stability and particle arrangement.

Abstract

We investigate the formation of cluster crystals with multiply occupied lattice sites on a spherical surface in systems of ultra-soft particles interacting via repulsive, bounded pair potentials. Not all interactions of this kind lead to clustering: we generalize the criterion devised in C.N. Likos et al., Phys. Rev. E, 2001, 63, 031206 to spherical systems in order to distinguish between cluster forming systems and fluids which display reentrant melting. We use both DFT and Monte Carlo simulations to characterize the behavior of the system, and obtain semi-quantitative agreement between the two. Furthermore, we study the effect of topological frustration on the system due to the sphere curvature by comparing the properties of disclinations, i.e., clusters with fewer than six neighbors, and non-defective clusters. Disclinations are shown to be less stable, contain fewer particles, and be closer to their neighbors than other lattice points: these properties are explained on the basis of geometric and energetic considerations.