The crossover among structural motifs in transition and noble metal clusters were discussed. The energetics of nanoclusters was investigated for different metals by quenched molecular dynamics simulations. Three different structural motifs including icosahedra (Ih), decahedra (Dh), and truncated octahedra (TO) were considered. For all the considered systems, it was found that the icosahedra were favored at small sizes, decahedra at intermediates sizes, and truncated octahedra at large sizes. The results were obtained for two different semiempirical potentials.
Crossover among structural motifs in transition and noble-metal clusters / F. Baletto, R. Ferrando, A. Fortunelli, F. Montalenti, C. Mottet. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 116:9(2002), pp. 3856-3863. [10.1063/1.1448484]
Crossover among structural motifs in transition and noble-metal clusters
F. Baletto;
2002
Abstract
The crossover among structural motifs in transition and noble metal clusters were discussed. The energetics of nanoclusters was investigated for different metals by quenched molecular dynamics simulations. Three different structural motifs including icosahedra (Ih), decahedra (Dh), and truncated octahedra (TO) were considered. For all the considered systems, it was found that the icosahedra were favored at small sizes, decahedra at intermediates sizes, and truncated octahedra at large sizes. The results were obtained for two different semiempirical potentials.
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