Global Optimisation Strategies for Nanoalloys

Christopher Heard, Roy Johnston

Research output: Chapter in Book/Report/Conference proceedingChapter (peer-reviewed)peer-review

1 Citation (Scopus)


The computational prediction of thermodynamically stable metal cluster structures has developed into a sophisticated and successful field of research. To this end, research groups have developed, combined and improved algorithms for the location of energetically low-lying structures of unitary and alloy clusters containing several metallic species. In this chapter, we review the methods by which global optimisation is performed on metallic alloy clusters, with a focus on binary nanoalloys, over a broad range of cluster sizes. Case studies are presented, in particular for noble metal and coinage metal nanoalloys. The optimisation of chemical ordering patterns is discussed, including several novel strategies for locating low-energy permutational isomers of fixed cluster geometries. More advanced simulation scenarios, such as ligand-passivated, and surface-deposited clusters have been developed in recent years, in order to bridge the gap between isolated, bare clusters, and the situation observed under experimental conditions. We summarise these developments and consider the developments necessary to improve binary cluster global optimisation in the near future.
Original languageEnglish
Title of host publicationClusters
Subtitle of host publicationStructure, Bonding and Reactivity
EditorsMinh Tho Nguyen, Kiran Boggavarapu
Place of PublicationSwitzerland, Cham
Number of pages52
ISBN (Electronic)978-3-319-48918-6
ISBN (Print)978-3-319-48916-2
Publication statusPublished - 2 Feb 2017

Publication series

Name Challenges and Advances in Computational Chemistry and Physics
PublisherSpringer, Cham.
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483


  • Nanoalloys
  • Global optimisation
  • Nature-inspired algorithms
  • Basin hopping
  • Coinage
  • Metals
  • Noble metals
  • Cluster deposition
  • Passivated clusters
  • Binary clusters


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