Searching for the optimum structures of alloy nanoclusters

R Ferrando; A Fortunelli; Roy Johnston

doi:10.1039/b709000e

Searching for the optimum structures of alloy nanoclusters

R Ferrando
, A Fortunelli
, Roy Johnston

Chemistry

Research output: Contribution to journal › Article

157 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	640-649
Number of pages	10
Journal	Physical Chemistry Chemical Physics
Volume	10
Issue number	5
DOIs	https://doi.org/10.1039/b709000e
Publication status	Published - 1 Jan 2008

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abstract = "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.",

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Searching for the optimum structures of alloy nanoclusters

Abstract

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