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Issue 5, 2008
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Searching for the optimum structures of alloy nanoclusters

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Recent advances in computational methods for searching for the most stable structures of alloy nanoparticles are reviewed. A methodology based on extensive global optimization searches within an empirical potential model in conjunction with structure recognition algorithms and subsequent density-functional local relaxation of the lowest-energy structures pertaining to each different structural basin is proposed. Applications to different systems, including Cu–Ag, Cu–Au, Ni–Ag, Co–Ag, Co–Au, Ni–Au and Pd–Pt clusters, are presented.

Graphical abstract: Searching for the optimum structures of alloy nanoclusters

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Publication details

The article was received on 14 Jun 2007, accepted on 22 Aug 2007 and first published on 05 Sep 2007

Article type: Perspective
DOI: 10.1039/B709000E
Citation: Phys. Chem. Chem. Phys., 2008,10, 640-649

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    Searching for the optimum structures of alloy nanoclusters

    R. Ferrando, A. Fortunelli and R. L. Johnston, Phys. Chem. Chem. Phys., 2008, 10, 640
    DOI: 10.1039/B709000E

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