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S M A Cruz1, J M C Marques1, F B Pereira2

  • 1CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal.

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|October 27, 2016
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We improved an evolutionary algorithm (EA) to find stable cluster structures, outperforming the original for charged colloids. New "beaded-necklace" structures were discovered for larger clusters.

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Area of Science:

  • Computational Physics
  • Materials Science
  • Chemical Physics

Background:

  • Global optimization of clusters with competing interactions is challenging.
  • Dissociative solutions can hinder accurate structure prediction.
  • Previous evolutionary algorithms (EA) faced limitations in complex systems.

Purpose of the Study:

  • To enhance an evolutionary algorithm (EA) for robust global optimization.
  • To accurately determine low-energy structures of charged colloidal clusters.
  • To investigate cluster formation beyond previously studied sizes.

Main Methods:

  • Improvements to an existing evolutionary algorithm (EA).
  • Application to charged colloidal clusters (N=3-25).
  • Analysis of competing attractive and repulsive interactions.

Main Results:

  • The improved EA successfully avoided dissociative solutions.
  • Identified the Bernal spiral as the global minimum for N=13-18.
  • Discovered a novel 'beaded-necklace' motif as the lowest-energy structure for N=19-25.
  • Observed quasi-linear and branched clusters for larger systems.

Conclusions:

  • The enhanced EA is effective for global optimization of complex clusters.
  • New structural motifs challenge existing understanding of cluster formation.
  • The method shows promise for exploring larger and more complex systems.