Geometry optimisation of aluminium clusters using a genetic algorithm

Lesley Lloyd, Roy Johnston, Christopher Roberts, Thomas Mortimer-Jones

Research output: Contribution to journalArticle

48 Citations (Scopus)


For aluminium clusters in the 21-55 atom size regime, a number of different structural motifs are identified-fcc, hcp, decahedral and icosahedral structures. The larger clusters consist of hollow icosahedral geometric shells, with AI, having a centred icosahedral structure. The progress of the genetic algorithm is shown: Two selected parent clusters are cut at random and spliced to form the child cluster, whose fitness to act as a parent itself depends on its stability. Evolutionary Progress Plots reveals how these descendants evolve generation by generation towards the global minium.
Original languageEnglish
Pages (from-to)408-415
Number of pages8
Issue number5
Publication statusPublished - 17 May 2002


  • genetic algorithms
  • clusters
  • aluminium
  • computational chemistry


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