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dc.contributor.authorAuthorSolar-Encinas, José
dc.contributor.authorAuthorVásquez-Espinal, Alejandro
dc.contributor.authorAuthorLeyva-Parra, Luis
dc.contributor.authorAuthorYañez, Osvaldo
dc.contributor.authorAuthorInostroza, Diego
dc.contributor.authorAuthorValenzuela, Maria Luisa
dc.contributor.authorAuthorOrellana, Walter
dc.contributor.authorAuthorTiznado, William
dc.date.accessionedDate Accessioned2024-09-03T19:17:46Z
dc.date.availableDate Available2024-09-03T19:17:46Z
dc.date.issuedDate Issued2023
dc.identifier.citationReferencia BibliográficaMolecules, 28(1), 12 p.
dc.identifier.issnISSN1420-3049
dc.identifier.uriURIhttp://repositorio.udla.cl/xmlui/handle/udla/1360
dc.identifier.uriURIhttps://www.mdpi.com/journal/molecules
dc.description.abstractAbstractHere, 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.
dc.format.extentdc.format.extent12 páginas
dc.format.extentdc.format.extent2.686Mb
dc.format.mimetypedc.format.mimetypePDF
dc.language.isoLanguage ISOeng
dc.publisherPublisherMDPI
dc.rightsRightsCreative Commons Attribution (CC BY)
dc.sourceSourcesMolecules
dc.subjectSubjectAromaticity
dc.subjectSubjectBoron clusters
dc.subjectSubjectDFT computations
dc.subjectSubjectGroup 11 metals
dc.subject.lcshdc.subject.lcshEnlaces químicos
dc.subject.lcshdc.subject.lcshSuperficies de energía potencial
dc.titleTitlePlanar elongated B12 structure in M3B12 clusters (M = Cu-Au)
dc.typeDocument TypeArtículo
dc.udla.catalogadordc.udla.catalogadorCBM
dc.udla.indexdc.udla.indexWoS
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dc.udla.indexdc.udla.indexBiomedical Reference Collection: Corporate Edition
dc.udla.indexdc.udla.indexCAB Abstracts
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dc.identifier.doidc.identifier.doi10.3390/molecules28010236
dc.facultaddc.facultadFacultad de Ingeniería y Negocios


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