title: Global optimization of 8-10 atom palladium-iridium nanoalloys at the DFT level.
abstract: The global optimization of PdnIr(N-n) 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.
authors: School of Chemistry, University of Birmingham , Edgbaston, B15 2TT, Birmingham, United Kingdom.
authors: Jack B A
authors: JB
authors: Davis
authors: Sarah L
authors: SL
authors: Horswell
authors: Roy L
authors: RL
authors: Johnston