Global optimization of 8-10 atom palladium-iridium nanoalloys at the DFT level

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Authors

Colleges, School and Institutes

Abstract

The global optimization of PdIr N = 8-10 clusters has been performed using the Birmingham Cluster Genetic Algorithm (BCGA). Structures were evaluated directly using density functional theory (DFT), which has allowed the identification of Ir and Ir-rich PdIr cubic global minima, displaying a strong tendency to segregate. The ability of the searches to find the putative global minimum has been assessed using a homotop search method, which shows a high degree of success. The role of spin in the system has been considered through a series of spin-restricted reoptimizations of BCGA-DFT minima. The preferred spin of the clusters is found to vary widely with composition, showing no overall trend in lowest-energy multiplicities.

Details

Original languageEnglish
Pages (from-to)208-214
Number of pages7
JournalThe Journal of Physical Chemistry A
Volume118
Issue number1
Early online date13 Dec 2013
Publication statusPublished - 9 Jan 2014