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Rossi G, Ferrando R, Rapallo A, et al. Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems. J Chem Phys. 2005;122(19):194309doi: 10.1063/1.1898224.
Rossi, G., Ferrando, R., Rapallo, A., Fortunelli, A., Curley, B. C., Lloyd, L. D., & Johnston, R. L. (2005). Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems. The Journal of chemical physics, 122(19), 194309. https://doi.org/10.1063/1.1898224
Rossi, Giulia, et al. "Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems." The Journal of chemical physics vol. 122,19 (2005): 194309. doi: https://doi.org/10.1063/1.1898224
Rossi G, Ferrando R, Rapallo A, Fortunelli A, Curley BC, Lloyd LD, Johnston RL. Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems. J Chem Phys. 2005 May 15;122(19):194309. doi: 10.1063/1.1898224. PMID: 16161575.
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J Chem Phys. 2005 May 15;122(19):194309. doi: 10.1063/1.1898224.

Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems.

The Journal of chemical physics

Giulia Rossi, Riccardo Ferrando, Arnaldo Rapallo, Alessandro Fortunelli, Benjamin C Curley, Lesley D Lloyd, Roy L Johnston

Affiliations

  1. Istituto Nazionale per la Fisica della Materia (INFM) ed il Magnetismo/Consiglio Nazionale delle Ricerche (IMEM/CNR), Dipartimento di Fisica dell'Universita di Genova, via Dodecaneso, 33, 116146 Genova, Italy.

PMID: 16161575 DOI: 10.1063/1.1898224

Abstract

Genetic algorithm global optimization of Ag-Pd, Ag-Au, and Pd-Pt clusters is performed. The 34- and 38-atom clusters are optimized for all compositions. The atom-atom interactions are modeled by a semiempirical potential. All three systems are characterized by a small size mismatch and a weak tendency of the larger atoms to segregate at the surface of the smaller ones. As a result, the global minimum structures exhibit a larger mixing than in Ag-Cu and Ag-Ni clusters. Polyicosahedral structures present generally favorable energetic configurations, even though they are less favorable than in the case of the size-mismatched systems. A comparison between all the systems studied here and in the previous paper (on size-mismatched systems) is presented.

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