Structural characterization and electronic properties of Ru-doped Cun (n = 1–12) clusters
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We investigate the structural, electronic, and chemical properties of Cun (n = 1–12) clusters doped with a single Ru atom. Geometry after global optimizations for RuCun clusters, at n < 7, is similar to the corresponding for pure Cun+1. From n = 8 to 10, the Ru atom is highly coordinated, coming from dome-shaped structures to their total encapsulation. Energetic descriptors suggest that RuCu10 has the highest stability from the series. HOMO-LUMO gap becomes narrower for doped clusters, compared to their pure counterparts, making them more reactive. Likewise, chemical indexes confirm the reactivity improvement of the doped clusters. © 2020 Elsevier B.V.
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