화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.1, 208-214, 2014
Global Optimization of 8-10 Atom Palladium-Iridium Nanoalloys at the DFT Level
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.