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On the Search of Small Cu-Ru Atomically Precise Superatoms. Cu10Ru Cluster as a Stable 18-ve Endohedral Structure
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  • Peter Rodriguez-Kessler,
  • Adan Rodríguez-Domínguez,
  • Aminadat Morato-Márquez,
  • Filiberto Ortiz-Chi,
  • Desmond MacLeod Carey,
  • Alvaro Muñoz-Castro
Peter Rodriguez-Kessler
Universidad Autonoma de Chile - Campus El Llano Subercaseaux
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Adan Rodríguez-Domínguez
Universidad Autonoma de San Luis Potosi Instituto de Física Manuel Sandoval Vallarta
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Aminadat Morato-Márquez
Universidad Juarez Autonoma de Tabasco
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Filiberto Ortiz-Chi
Universidad Juarez Autonoma de Tabasco
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Desmond MacLeod Carey
Universidad Autonoma de Chile Campus El Llano Subercaseaux
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Alvaro Muñoz-Castro
Universidad Autonoma de Chile Campus El Llano Subercaseaux
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Peer review status:UNDER REVIEW

07 May 2020Submitted to International Journal of Quantum Chemistry
07 May 2020Assigned to Editor
07 May 2020Submission Checks Completed
20 May 2020Reviewer(s) Assigned

Abstract

Atomically precise metallic clusters behaving as superatoms, are relevant building blocks towards new materials under the bottom-up approach. Here we discussed the plausible formation of the Cu10Ru cluster as a superatomic specie accounted its 1S2 1P6 1D10 shell order, with the aim of identification of particular clusters with enhanced stability. 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, as the favored structures. By using molecular dynamics simulations we found a clear trend of encapsulation of the Ru atom at low temperatures, quantified by the Cu-Ru bonding distances during the annealing procedure. The 17-ve counterpart, Cu9Ru shows a large electron affinity, owing to the trend to achieve a electronic shell closing as a new superhalogen species. These results are useful for further rationalization and design of novel superatoms expanding the libraries of endohedral clusters.