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arXiv · 1304.8008

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

James D. Farrell·Christabel Lines·James J. Shepherd·Dwaipayan Chakrabarti·Mark A. Miller·David J. Wales
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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.

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James D. Farrell, Christabel Lines, James J. Shepherd, Dwaipayan Chakrabarti, Mark A. Miller, David J. Wales. 2013-04-29. Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles. https://doi.org/10.1039/c3sm50711d

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