Searching for the optimum structures of alloy nanoclusters

R Ferrando, A Fortunelli, Roy Johnston

Research output: Contribution to journalArticle

157 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)640-649
Number of pages10
JournalPhysical Chemistry Chemical Physics
Issue number5
Publication statusPublished - 1 Jan 2008


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