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.

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
• Public URL: https://durham-repository.worktribe.com/output/1420642