abstract

• 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%2b1. 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.

authors

• Espinosa-González C.G.
• Godavarthi S.
• Morato-Márquez J.A.
• Munõz-Castro A.
• Ortíz-Chi F.
• Rodríguez Domínguez Adán Rubén
• Rodríguez-Kessler P.L.
• Torres-Torres J.G.

publication date

• 2020-01-01

funding provided via

• Consejo Nacional de Ciencia y Tecnología, CONACYT: Al-S-26876  Grant
• Fondo Nacional de Desarrollo Científico, Tecnológico y de Innovación Tecnológica, FONDECYT: 3190329, 1180683  Grant

published in

• Chemical Physics Letters  Journal

keywords

• Binary alloys; Copper alloys; Electronic properties; Global optimization; Ruthenium; Descriptors; HOMO-LUMO gaps; Shaped structures; Structural characterization; Ruthenium alloys

Digital Object Identifier (DOI)

• 10.1016/j.cplett.2020.137677

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volume

• 754