Global optimization of 8-10 atom palladium-iridium nanoalloys at the DFT level.
J Phys Chem A
; 118(1): 208-14, 2014 Jan 09.
Article
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| MEDLINE
| ID: mdl-24328270
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.
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Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2014
Tipo del documento:
Article
País de afiliación:
Reino Unido