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- W2145325995 abstract "We found the minimum-energy structures of Ag n Rb n (n = 2–10) clusters by a combination of density functional theory (DFT) and taboo search global optimization. The global minimum geometry is mixed for n ≤ 4 and segregated, with a core-shell arrangement, for n > 4. There is a change in the nature of the bonding, from ionic to metallic, between n = 4 and n = 5. Although metallic bonding dominates at n > 4, large atomic charges (in the order of ±0.5) persist. These atomic charges (negative on the interior Ag atoms, positive on the surface Rb atoms) make Ag n Rb n clusters analogous to Zintl compounds and could prevent them from coalescing. This makes them intriguing potential building blocks for cluster-assembled materials. Ag 4 Rb 4 is relatively stable compared with other Ag n Rb n clusters; it has a nearly cubic shape, a large HOMO–LUMO gap (2 eV), and a highly ionic character with atomic charges equal to roughly ±1 au." @default.
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- W2145325995 date "2009-07-01" @default.
- W2145325995 modified "2023-09-23" @default.
- W2145325995 title "Competition between mixing and segregation in bimetallic Ag<sub><i>n</i></sub>Rb<sub><i>n</i></sub> clusters (<i>n</i> = 2–10)<sup>,</sup>" @default.
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- W2145325995 doi "https://doi.org/10.1139/v09-065" @default.
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