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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.accessioned2024-04-10T00:10:35Z
dc.date.available2024-04-10T00:10:35Z
dc.date.issued2023
dc.identifier10.3390/molecules28010236
dc.identifier.issn14203049
dc.identifier.urihttps://hdl.handle.net/20.500.12728/10396
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_ES
dc.description.sponsorshipAgenția Națională pentru Cercetare și Dezvoltare, ANCD; Fondo Nacional de Desarrollo Científico y Tecnológico, FONDECYT, (1211128, 1221019); Agencia Nacional de Investigación y Desarrollo, ANIDes_ES
dc.language.isoenes_ES
dc.publisherMDPIes_ES
dc.subjectaromaticityes_ES
dc.subjectboron clusterses_ES
dc.subjectchemical bondinges_ES
dc.subjectDFT computationses_ES
dc.subjectgroup 11 metalses_ES
dc.subjectpotential energy surfacees_ES
dc.titlePlanar Elongated B12 Structure in M3B12 Clusters (M = Cu-Au)es_ES
dc.typeArticlees_ES


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