Abstract
The structures and chemical ordering (segregation properties) of Cu-Ag clusters with 34, 38, and 98 atoms have been studied using a combination of a genetic algorithm (GA) global optimization technique coupled with the Gupta semiempirical many-body potential A detailed analysis of Cu-Ag structural motifs and segregation effects is presented. For the 38-atom cluster, the effect of varying the potential parameters is studied, where the heteronuclear Cu-Ag parameters in the Gupta potential are derived as weighted averages of the Cu-Cu and Ag-Ag parameters The structural motifs predicted by the Gupta potential, for selected compositions, have been compared to previously published Gupta and density functional theory (DFT) calculations for 38-atom Cu-Ag clusters. From this study, we have found that the lowest energy arrangement is the CucoreAgshell configuration For the 98-atom clusters, it was seen that Leary tetrahedron isomers are higher in energy than the isomers obtained by the GA.
Original language | English |
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Pages (from-to) | 13255-13266 |
Number of pages | 12 |
Journal | Journal of Physical Chemistry C |
Volume | 114 |
Issue number | 31 |
DOIs | |
Publication status | Published - 1 Aug 2010 |