Matches in SemOpenAlex for { <https://semopenalex.org/work/W20406875> ?p ?o ?g. }
Showing items 1 to 82 of
82
with 100 items per page.
- W20406875 abstract "Nanoclusters offer unique physical and chemical behaviour, with the possibility of fine-tuning size and structures. Detailed theoretical studies can extend our understanding of these complicated systems. In this research, a good balance between accuracy and computational cost in describing electronic structure was sought via a combined Empirical Potential (EP) - Density Functional Theory (DFT) method. Global optimisation searches were performed using the Birmingham Cluster Genetic Algorithm and Basin-Hopping Monte Carlo algorithm coupled with the semi-empirical Gupta potentials. The sensitivity of the potentials was further studied for various potential parameterisations. Exploration of Pd-Au, Pd-Pt and Ni-Al clusters evidence the polyicosahedra – decahedra – face-centered cubic transitions, but below 50 atoms, these motifs are energetically very competitive, which led to a detailed structural study for the 34- and 38-atom clusters, as a function of composition. A qualitatively good agreement between EP and DFT was found, with a prevalence towards coreshell Dh(_3)(_4) and TO(_3)(_8) structure for Pd-Au and Pd-Pt clusters. The performance of empirical calculations varies with composition. On an MgO support, Pd-Au clusters showed significant size and composition effects. Consistent with the available experimental findings, Pd atoms preferentially bind to the oxygen sites at the interface and good cluster-substrate epitaxy was observed." @default.
- W20406875 created "2016-06-24" @default.
- W20406875 creator A5016760533 @default.
- W20406875 date "2013-07-01" @default.
- W20406875 modified "2023-09-27" @default.
- W20406875 title "Theoretical studies of free and supported nanoalloy clusters" @default.
- W20406875 hasPublicationYear "2013" @default.
- W20406875 type Work @default.
- W20406875 sameAs 20406875 @default.
- W20406875 citedByCount "1" @default.
- W20406875 countsByYear W204068752017 @default.
- W20406875 crossrefType "dissertation" @default.
- W20406875 hasAuthorship W20406875A5016760533 @default.
- W20406875 hasConcept C105795698 @default.
- W20406875 hasConcept C121332964 @default.
- W20406875 hasConcept C121864883 @default.
- W20406875 hasConcept C147597530 @default.
- W20406875 hasConcept C149635348 @default.
- W20406875 hasConcept C152365726 @default.
- W20406875 hasConcept C159467904 @default.
- W20406875 hasConcept C164866538 @default.
- W20406875 hasConcept C171250308 @default.
- W20406875 hasConcept C184779094 @default.
- W20406875 hasConcept C185592680 @default.
- W20406875 hasConcept C192562407 @default.
- W20406875 hasConcept C19499675 @default.
- W20406875 hasConcept C199360897 @default.
- W20406875 hasConcept C2778402822 @default.
- W20406875 hasConcept C3017540586 @default.
- W20406875 hasConcept C33923547 @default.
- W20406875 hasConcept C41008148 @default.
- W20406875 hasConcept C41999313 @default.
- W20406875 hasConcept C58312451 @default.
- W20406875 hasConcept C86025842 @default.
- W20406875 hasConceptScore W20406875C105795698 @default.
- W20406875 hasConceptScore W20406875C121332964 @default.
- W20406875 hasConceptScore W20406875C121864883 @default.
- W20406875 hasConceptScore W20406875C147597530 @default.
- W20406875 hasConceptScore W20406875C149635348 @default.
- W20406875 hasConceptScore W20406875C152365726 @default.
- W20406875 hasConceptScore W20406875C159467904 @default.
- W20406875 hasConceptScore W20406875C164866538 @default.
- W20406875 hasConceptScore W20406875C171250308 @default.
- W20406875 hasConceptScore W20406875C184779094 @default.
- W20406875 hasConceptScore W20406875C185592680 @default.
- W20406875 hasConceptScore W20406875C192562407 @default.
- W20406875 hasConceptScore W20406875C19499675 @default.
- W20406875 hasConceptScore W20406875C199360897 @default.
- W20406875 hasConceptScore W20406875C2778402822 @default.
- W20406875 hasConceptScore W20406875C3017540586 @default.
- W20406875 hasConceptScore W20406875C33923547 @default.
- W20406875 hasConceptScore W20406875C41008148 @default.
- W20406875 hasConceptScore W20406875C41999313 @default.
- W20406875 hasConceptScore W20406875C58312451 @default.
- W20406875 hasConceptScore W20406875C86025842 @default.
- W20406875 hasLocation W204068751 @default.
- W20406875 hasOpenAccess W20406875 @default.
- W20406875 hasPrimaryLocation W204068751 @default.
- W20406875 hasRelatedWork W1550061415 @default.
- W20406875 hasRelatedWork W1822850048 @default.
- W20406875 hasRelatedWork W1967135136 @default.
- W20406875 hasRelatedWork W1986103687 @default.
- W20406875 hasRelatedWork W1991094323 @default.
- W20406875 hasRelatedWork W2008041424 @default.
- W20406875 hasRelatedWork W2019801150 @default.
- W20406875 hasRelatedWork W2027283694 @default.
- W20406875 hasRelatedWork W2033533972 @default.
- W20406875 hasRelatedWork W2046001409 @default.
- W20406875 hasRelatedWork W2053139817 @default.
- W20406875 hasRelatedWork W2061056394 @default.
- W20406875 hasRelatedWork W2077228161 @default.
- W20406875 hasRelatedWork W2077592512 @default.
- W20406875 hasRelatedWork W2084891051 @default.
- W20406875 hasRelatedWork W2095394805 @default.
- W20406875 hasRelatedWork W2101705789 @default.
- W20406875 hasRelatedWork W2102572148 @default.
- W20406875 hasRelatedWork W2123605247 @default.
- W20406875 hasRelatedWork W2137864764 @default.
- W20406875 isParatext "false" @default.
- W20406875 isRetracted "false" @default.
- W20406875 magId "20406875" @default.
- W20406875 workType "dissertation" @default.