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\begin{document}

\title{On the Search of Small Cu-Ru Atomically Precise Superatoms. Cu10Ru
Cluster as a Stable 18-ve Endohedral Structure}



\author[1]{Peter Rodriguez-Kessler}%
\author[2]{Adan Rodríguez-Domínguez}%
\author[3]{Aminadat Morato-Márquez}%
\author[3]{Filiberto Ortiz-Chi}%
\author[4]{Desmond MacLeod Carey}%
\author[4]{Alvaro Muñoz-Castro}%
\affil[1]{Universidad Autonoma de Chile - Campus El Llano Subercaseaux}%
\affil[2]{Universidad Autonoma de San Luis Potosi Instituto de Física Manuel Sandoval Vallarta}%
\affil[3]{Universidad Juarez Autonoma de Tabasco}%
\affil[4]{Universidad Autonoma de Chile  Campus El Llano Subercaseaux}%


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  \date{June 17, 2024}


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\begin{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 \selectlanguage{greek}Δ\selectlanguage{english}E 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.%
\end{abstract}%



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\verb`Cu10Ru_paper_AMC2_R3.doc`  available at \url{https://authorea.com/users/319102/articles/448904-on-the-search-of-small-cu-ru-atomically-precise-superatoms-cu10ru-cluster-as-a-stable-18-ve-endohedral-structure}

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