English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/219356
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:

Title

Electronic and structural relations between solid CaB6 and the molecular dianion B6H6(2-): A computational study

AuthorsOliva, José M. ; Alcoba, Diego R.; Oña, Ofelia B.; Lain, Luís; Torre, Alicia; Jiao, Yang; Ma, Bo; Chen, Z.; Wu, Wei
KeywordsBorides
Boranes
Solid state
Chemical bond
Quantum chemistry
Issue Date7-Mar-2020
PublisherElsevier BV
CitationSolid State Sciences 102: 106169 (2020)
AbstractBy means of the isolobality concept between a hydrogen atom and the radical dianion [BH ] derived from an extraction of a hydrogen atom in the dianion [BH], forming part of the K(BH) structure, we rationalize the 3D boron skeleton architecture in the solids CaB and KB. The above statement is supported by electronic structure computations based on the Electron Localisation Function (ELF) in the dianion [BH] and radical anion [BH ]. Valence-Bond (VB) theory is also used in the study of the B–B sigma bond connecting the octahedra in the CaB structure, with the model dimer [(HB)B–B(BH)]. Quantum-chemical geometry optimizations of clusters extracted from the CaB 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 [BH] is the building block of CaB provided every hydrogen atom in [BH] is connected to a further [(B)] octahedron in the three directions of the 3D space, and every void at the Ca positions is embedded with two electrons.
Description7 pags., 6 figs., 1 tab.
Publisher version (URL)http://dx.doi.org/10.1016/j.solidstatesciences.2020.106169
URIhttp://hdl.handle.net/10261/219356
DOIhttp://dx.doi.org/10.1016/j.solidstatesciences.2020.106169
Identifiersdoi: 10.1016/j.solidstatesciences.2020.106169
issn: 1293-2558
Appears in Collections:(IQFR) Artículos
Files in This Item:
File Description SizeFormat 
Electronic and Structural.pdf Embargoed until March 7, 2022880,52 kBAdobe PDFThumbnail
View/Open    Request a copy
Show full item record
Review this work
 


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.