Planar Elongated B12 Structure in M3B12 Clusters (M = Cu-Au)

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dc.contributor.authorSolar-Encinas, José
dc.contributor.authorVásquez-Espinal, Alejandro
dc.contributor.authorLeyva-Parra, Luis
dc.contributor.authorYañez, Osvaldo
dc.contributor.authorInostroza, Diego
dc.contributor.authorValenzuela, Maria Luisa
dc.contributor.authorOrellana, Walter
dc.contributor.authorTiznado, William
dc.date.accessioned2023-04-17T23:49:05Z
dc.date.available2023-04-17T23:49:05Z
dc.date.issued2023-01
dc.descriptionIndexación: Scopuses
dc.description.abstractHere, it is shown that the M3B12 (M = Cu-Au) clusters’ global minima consist of an elongated planar B12 fragment connected by an in-plane linear M3 fragment. This result is striking since this B12 planar structure is not favored in the bare cluster, nor when one or two metals are added. The minimum energy structures were revealed by screening the potential energy surface using genetic algorithms and density functional theory calculations. Chemical bonding analysis shows that the strong electrostatic interactions with the metal compensate for the high energy spent in the M3 and B12 fragment distortion. Furthermore, metals participate in the delocalized π-bonds, which infers an aromatic character to these species. © 2022 by the authors.es
dc.description.urihttps://www.mdpi.com/1420-3049/28/1/236
dc.identifier.citationMolecules Volume 28, Issue 1January 2023 Article number 236es
dc.identifier.doi10.3390/molecules28010236
dc.identifier.issn1420-3049
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/48640
dc.language.isoenes
dc.publisherMDPIes
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectAromaticityes
dc.subjectBoron clusterses
dc.subjectChemical bondinges
dc.subjectDFT computationses
dc.subjectGroup 11 metalses
dc.subjectPotential energy surfacees
dc.titlePlanar Elongated B12 Structure in M3B12 Clusters (M = Cu-Au)es
dc.typeArtículoes
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