Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries
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- 1 September 2003
- journal article
- review article
- Published by Royal Society of Chemistry (RSC) in Dalton Transactions
- No. 22,p. 4193-4207
- https://doi.org/10.1039/b305686d
Abstract
A review is presented of the design and application of genetic algorithms for the geometry optimisation of clusters and nanoparticles, where the interactions between atoms, ions or molecules are described by a variety of potential energy functions. A general introduction to genetic algorithms is followed by a detailed description of the genetic algorithm program that we have developed to identify the lowest energy isomers for a variety of atomic and molecular clusters. Examples are presented of its application to model Morse clusters, ionic MgO clusters and bimetallic “nanoalloy” clusters. Finally, a number of recent innovations and possible future developments are discussed.Keywords
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