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Jorge M. C. Marques and Francisco B. Pereira A detailed investigation on the global minimum structures of mixed rare-gas clusters: Geometry, energetics, and site occupancy Journal of Computational Chemistry 34

Version of Record online: 29 OCT 2012 | DOI: 10.1002/jcc.23161

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Global minimum structures of mixed raregas clusters were discovered using an evolutionary algorithm. Core–shell structures are mostly observed for binary rare-gas clusters, but the long-range tail of the potential may have influence on the type of atoms that segregate on the surface. This study also reveals that the preferential site occupancy is mainly determined by the combination of the size ratio between unlike atoms and the minimum-energy ratio corresponding to the pairinteractions.

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