Global optimisation strategies for nanoalloys
Book chapter, 2017

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.


Passivated clusters

Cluster deposition

Basin hopping

Global optimisation

Noble metals

Nature-inspired algorithms

Binary clusters




Christopher Heard

Chalmers, Physics, Chemical Physics

R. L. Johnston

University of Birmingham

Challenges and Advances in Computational Chemistry and Physics

25424491 (ISSN) 25424483 (eISSN)

978-3-319-48918-6 (ISBN)

Subject Categories

Inorganic Chemistry

Other Engineering and Technologies not elsewhere specified

Theoretical Chemistry



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