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Structural characterization and electronic properties of Ru-doped Cun (n = 1–12) clusters

dc.contributor.authorMorato-Márquez J.A.
dc.contributor.authorGodavarthi S.
dc.contributor.authorEspinosa-González C.G.
dc.contributor.authorTorres-Torres J.G.
dc.contributor.authorRodríguez-Domínguez A.R.
dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorOrtiz-Chi F.
dc.contributor.authorRodríguez-Kessler P.L.
dc.date.accessioned2020-09-02T22:23:40Z
dc.date.available2020-09-02T22:23:40Z
dc.date.issued2020
dc.identifier10.1016/j.cplett.2020.137677
dc.identifier.citation754, , -
dc.identifier.issn00092614
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5442
dc.descriptionWe 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.
dc.language.isoen
dc.publisherElsevier B.V.
dc.titleStructural characterization and electronic properties of Ru-doped Cun (n = 1–12) clusters
dc.typeArticle


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