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 |
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Pages (from-to) | 640-649 |
Number of pages | 10 |
Journal | Physical Chemistry Chemical Physics |
Volume | 10 |
Issue number | 5 |
DOIs | |
Publication status | Published - 1 Jan 2008 |