Structures of gas-phase Ag-Pd nanoclusters: A computational study

Fabio R. Negreiros, Zdenka Kuntová, Giovanni Barcaro, Giulia Rossi, Riccardo Ferrando, Alessandro Fortunelli

Research output: Contribution to journalArticleScientificpeer-review

37 Citations (Scopus)

Abstract

Gas-phase Ag-Pd clusters in the size range of 38-100 atoms are studied via a combined density-functional/empirical-potential (DF-EP) approach. Many-body EPs describing Pd-Pd, Ag-Ag, and Ag-Pd interactions are reparametrized and used in thorough global optimization searches at sizes N=38, 60, and 100 and compositions 25%, 50%, and 75%. The results are analyzed in terms of structural families, whose lowest-energy isomers are reoptimized at the DF level to investigate the crossover among structural motifs. It is found that the reparametrized EPs show a better qualitative and quantitative agreement with DF results when compared to the original potentials taken from literature: Both methods agree on which is the lowest-energy isomer at each size and composition, and the energy differences in the various isomers are in good qualitative agreement, especially for 60- and 100-atom clusters. The reparametrized potentials should thus be applicable to large clusters, where DF calculations are not feasible any more.

Original languageEnglish
Article number234703
JournalJournal of Chemical Physics
Volume132
Issue number23
DOIs
Publication statusPublished - 21 Jun 2010
MoE publication typeA1 Journal article-refereed

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