abstract

• Here we discussed the plausible formation of the Cu10Ru cluster as a superatomic specie accounted for its 1S21P61D10 shell order. By stochastic structure search on Cu10Ru clusters, we found six low-lying cluster isomers with ΔE values from 0.0 to 4.7 kcal∙mol above the ground state denoting an endohedral motif with the Ru dopant inside the Cu10 cage. By using molecular dynamics simulations we found a clear trend of encapsulation of the Ru atom at low temperatures. These results are useful for further rationalization and design of novel spherical superatoms expanding the libraries of stable endohedral clusters. © 2020 Elsevier B.V.

authors

• MacLeod Carey D.
• Morato-Márquez J.A.
• Munõz-Castro A.
• Ortíz-Chi F.
• Rodríguez Domínguez Adán Rubén
• Rodríguez-Kessler P.L.

publication date

• 2020-01-01

funding provided via

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

published in

• Chemical Physics Letters  Journal

keywords

• Copper; Heteroatomic; Ruthenium; Superatoms Binary alloys; Copper alloys; Ground state; Isomers; Molecular dynamics; Ruthenium; Stochastic systems; Cluster isomers; Endohedral clusters; Endohedral structure; Endohedrals; Low temperatures; Molecular dynamics simulations; Stochastic structure; Superatoms; Ruthenium alloys

Digital Object Identifier (DOI)

• 10.1016/j.cplett.2020.137721

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volume

• 754