Comparative modelling of chemical ordering in palladium-iridium nanoalloys

Jack B.A. Davis, Roy L. Johnston, Leonid Rubinovich, Micha Polak

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


Chemical ordering in "magic-number" palladium-iridium nanoalloys has been studied by means of density functional theory (DFT) computations, and compared to those obtained by the Free Energy Concentration Expansion Method (FCEM) using derived coordination dependent bond energy variations (CBEV), and by the Birmingham Cluster Genetic Algorithm using the Gupta potential. Several compositions have been studied for 38- and 79-atom particles as well as the site preference for a single Ir dopant atom in the 201-atom truncated octahedron (TO). The 79- and 38-atom nanoalloy homotops predicted for the TO by the FCEM/CBEV are shown to be, respectively, the global minima and competitive low energy minima. Significant reordering of minima predicted by the Gupta potential is seen after reoptimisation at the DFT level.

Original languageEnglish
Article number224307
JournalJournal of Chemical Physics
Issue number22
StatePublished - 14 Dec 2014

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry


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