Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles

Abstract

Clusters of spherical particles with isotropic attraction favour compact structures that maximise the number of energetically optimal nearest-neighbour interactions. In contrast, dipolar interactions lead to the formation of chains with a low coordination number. When both isotropic and dipolar interactions are present, the competition between them can lead to intricate knot, link and coil structures. Here, we investigate how these structures may self-organise and interconvert in clusters bound by the Stockmayer potential (Lennard-Jones plus point dipole). We map out the low-lying region of the energy landscape using disconnectivity graphs to follow how it evolves as the strength of the dipolar interactions increases. From comprehensive surveys of isomerisation pathways, we identify a number of rearrangement mechanisms that allow the topology of chain-like structures to interconvert.

11 pages, 9 figures

References in corpus (7)

• Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
• Reconfigurable knots and links in chiral nematic colloids
• A Doubly Nudged Elastic Band Method for Finding Transition States
• The double-funnel energy landscape of the 38-atom Lennard-Jones cluster
• Evolution of the Potential Energy Surface with Size for Lennard-Jones Clusters
• Finding pathways between distant local minima
• Kinetic Analysis of Discrete Path Sampling Stationary Point Databases

Cited by in corpus (1)

• Active dipole clusters: from helical motion to fission