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

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

doi:10.1039/c3sm50711d

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

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

Authors

James D. Farrell

Christabel Lines

James J. Shepherd

Dwaipayan Chakrabarti

Dr Mark Miller m.a.miller@durham.ac.uk
Associate Professor

David J. Wales

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.

Citation

Farrell, J. D., Lines, C., Shepherd, J. J., Chakrabarti, D., Miller, M. A., & Wales, D. J. (2013). Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles. Soft Matter, 9(22), 5407-5416. https://doi.org/10.1039/c3sm50711d

Journal Article Type	Article
Publication Date	Jun 14, 2013
Deposit Date	Sep 25, 2014
Publicly Available Date	Sep 26, 2014
Journal	Soft Matter
Print ISSN	1744-683X
Electronic ISSN	1744-6848
Publisher	Royal Society of Chemistry
Peer Reviewed	Peer Reviewed
Volume	9
Issue	22
Pages	5407-5416
DOI	https://doi.org/10.1039/c3sm50711d