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On the search of small Cu-Ru atomically precise Superatoms. Cu10Ru cluster as a stable 18-ve endohedral structure

dc.contributor.authorRodríguez-Kessler P.L.
dc.contributor.authorRodríguez-Domínguez A.R.
dc.contributor.authorMorato-Márquez J.A.
dc.contributor.authorOrtiz-Chi F.
dc.contributor.authorMacLeod Carey D.
dc.contributor.authorMuñoz-Castro A.
dc.date.accessioned2020-09-02T22:27:07Z
dc.date.available2020-09-02T22:27:07Z
dc.date.issued2020
dc.identifier10.1016/j.cplett.2020.137721
dc.identifier.citation754, , -
dc.identifier.issn00092614
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6060
dc.descriptionHere 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.
dc.language.isoen
dc.publisherElsevier B.V.
dc.subjectCopper
dc.subjectHeteroatomic
dc.subjectRuthenium
dc.subjectSuperatoms
dc.subjectBinary alloys
dc.subjectCopper alloys
dc.subjectGround state
dc.subjectIsomers
dc.subjectMolecular dynamics
dc.subjectRuthenium
dc.subjectStochastic systems
dc.subjectCluster isomers
dc.subjectEndohedral clusters
dc.subjectEndohedral structure
dc.subjectEndohedrals
dc.subjectLow temperatures
dc.subjectMolecular dynamics simulations
dc.subjectStochastic structure
dc.subjectSuperatoms
dc.subjectRuthenium alloys
dc.titleOn the search of small Cu-Ru atomically precise Superatoms. Cu10Ru cluster as a stable 18-ve endohedral structure
dc.typeArticle


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