Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

To contribute to the discussion of the high activity and reactivity of Au–Pd system, we have adopted the BPGA-DFT approach to study the structural and energetic properties of medium-sized Au–Pd sub-nanometre clusters with 11–18 atoms. We have examined the structural behaviour and stability as a func...

Celý popis

Uloženo v:
Podrobná bibliografie
Vydáno v:The European physical journal. B, Condensed matter physics Ročník 91; číslo 2; s. 1 - 11
Hlavní autoři: Hussein, Heider A., Demiroglu, Ilker, Johnston, Roy L.
Médium: Journal Article
Jazyk:angličtina
Vydáno: Berlin/Heidelberg Springer Berlin Heidelberg 12.02.2018
Springer
Springer Nature B.V
Témata:
Algorithms
Atomic structure
Clusters
Complex Systems
Condensed Matter Physics
Doping
Energy (Physics)
Fluid- and Aerodynamics
Genetic algorithms
Genetic research
Global optimization
Gold
Molecular orbitals
Palladium
Physics
Physics and Astronomy
Regular Article
Solid State Physics
Stability analysis
Stability criteria
Structural stability
Topical issue: Shaping Nanocatalysts
ISSN:1434-6028, 1434-6036
On-line přístup:Získat plný text
Tagy: Přidat tag
Žádné tagy, Buďte první, kdo vytvoří štítek k tomuto záznamu!
Popis
Shrnutí:To contribute to the discussion of the high activity and reactivity of Au–Pd system, we have adopted the BPGA-DFT approach to study the structural and energetic properties of medium-sized Au–Pd sub-nanometre clusters with 11–18 atoms. We have examined the structural behaviour and stability as a function of cluster size and composition. The study suggests 2D–3D crossover points for pure Au clusters at 14 and 16 atoms, whereas pure Pd clusters are all found to be 3D. For Au–Pd nanoalloys, the role of cluster size and the influence of doping were found to be extensive and non-monotonic in altering cluster structures. Various stability criteria (e.g. binding energies, second differences in energy, and mixing energies) are used to evaluate the energetics, structures, and tendency of segregation in sub-nanometre Au–Pd clusters. HOMO–LUMO gaps were calculated to give additional information on cluster stability and a systematic homotop search was used to evaluate the energies of the generated global minima of mono-substituted clusters and the preferred doping sites, as well as confirming the validity of the BPGA-DFT approach.
Bibliografie:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2017-80314-2