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dc.contributor.author
Oliva Enrich, Josep M.
dc.contributor.author
Alcoba, Diego Ricardo
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Oña, Ofelia Beatriz
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Lain, Luis
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Torre, Alicia
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Y. Jiao
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B. Ma
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Z. Chen
dc.contributor.author
W. Wu
dc.date.available
2021-11-08T13:46:40Z
dc.date.issued
2020-04
dc.identifier.citation
Oliva Enrich, Josep M.; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Lain, Luis; Torre, Alicia; et al.; Electronic and structural relations between solid CaB6 and the molecular dianion B6H6 (2-): A computational study; Elsevier Science; Solid State Sciences; 102; 4-2020; 1-7
dc.identifier.issn
1293-2558
dc.identifier.uri
http://hdl.handle.net/11336/146236
dc.description.abstract
By means of the isolobality concept between a hydrogen atom and the radical dianion [B6H5 • ]2− derived from an extraction of a hydrogen atom in the dianion [B6H6]2−, forming part of the K2(B6H6) structure, we rationalize the 3D boron skeleton architecture in the solids CaB6 and KB6. The above statement is supported by electronic structure computations based on the Electron Localisation Function (ELF) in the dianion [B6H6]2− and radical anion [B6H5 •]2−. Valence-Bond (VB) theory is also used in the study of the B–B sigma bond connecting the octahedra in the CaB6 structure, with the model dimer [(H5B5)B–B(B5H5)]4−. Quantum-chemical geometry optimizations of clusters extracted from the CaB6 solid structure show the analogies between molecular chemistry and solid-state chemistry: In the same way as benzene is the building block of graphene and graphite, the anion [B6H6]2− is the building block of CaB6 provided every hydrogen atom in [B6H6]2− is connected to a further [(B•)6]2− octahedron in the three directions of the 3D space, and every void at the Ca positions is embedded with two electrons.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
BORANES
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BORIDES
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CHEMICAL BOND
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QUANTUM CHEMISTRY
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SOLID STATE
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Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Electronic and structural relations between solid CaB6 and the molecular dianion B6H6 (2-): A computational study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-09-07T18:25:17Z
dc.journal.volume
102
dc.journal.pagination
1-7
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Oliva Enrich, Josep M.. Consejo Superior de Investigaciones Científicas; España
dc.description.fil
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Lain, Luis. Universidad del País Vasco; España
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Fil: Torre, Alicia. Universidad del País Vasco; España
dc.description.fil
Fil: Y. Jiao. Xiamen University; China
dc.description.fil
Fil: B. Ma. Xiamen University; China
dc.description.fil
Fil: Z. Chen. Xiamen University; China
dc.description.fil
Fil: W. Wu. Xiamen University; China
dc.journal.title
Solid State Sciences
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S1293255819312828
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.solidstatesciences.2020.106169
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