Alternative search strategy for minimal energy nanocluster structures: The case of rhodium, palladium, and silver

Joś Rogan, Griselda García, Claudia Loyola, W. Orellana, Ricardo Ramírez, Miguel Kiwi

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)

Abstract

An alternative strategy to find the minimal energy structure of nanoclusters is presented and implemented. We use it to determine the structure of metallic clusters. It consists in an unbiased search, with a global minimum algorithm: conformational space annealing. First, we find the minima of a many-body phenomenological potential to create a data bank of putative minima. This procedure assures us the generation of a set of cluster configurations of large diversity. Next, the clusters in this data bank are relaxed by ab initio techniques to obtain their energies and geometrical structures. The scheme is successfully applied to magic number 13 atom clusters of rhodium, palladium, and silver. We obtained minimal energy cluster structures not previously reported, which are different from the phenomenological minima. Moreover, they are not always highly symmetric, thus casting some doubt on the customary biased search scheme, which consists in relaxing with density functional theory global minima chosen among high symmetry structures obtained by means of phenomenological potentials.

Original languageEnglish
Article number214708
JournalJournal of Chemical Physics
Volume125
Issue number21
DOIs
Publication statusPublished - 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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