Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n − series

Vista sencilla de ítem
dc.contributor.authorGiraldo, C.
dc.contributor.authorFerraro, F.
dc.contributor.authorHadad, C.Z.
dc.contributor.authorRiuz, L.
dc.contributor.authorTiznado, W.
dc.contributor.authorOsorio, E.
dc.date.accessioned2017-09-15T14:55:04Z
dc.date.available2017-09-15T14:55:04Z
dc.date.issued2017
dc.descriptionIndexación: Web of Science; Scopus.es_CL
dc.description.abstractNew stable hydrogen-rich metallic hydrides are designed by systematic transformations of the stable known Al4H7 − species, carried out by successive isoelectronic substitutions of one aluminum atom by one E-H unit at a time (where E = Be, Mg, Ca, Sr and Ba atoms). Searches on the potential energy surfaces (PESs) of EAl3H8 −, E2Al2H9 −, E3AlH10 − and E4H11 − systems indicate that structural analogues of Al4H7 − become higher energy isomers as the number of E-H units increases. The electronic descriptors: Vertical Electron Affinity (VEA), Vertical Ionization Potential (VIP) and the HOMO-LUMO gap, suggest that the systems composed of EAl3H8 −, E2Al2H9 −, E3AlH10 −, with E = Be and Mg, would be the most stable clusters. Additionally, for a practical application, we found that the Be-H and Mg-H substitutions increase the hydrogen weight percentage (wt%) in the clusters, compared with the isoelectronic analogue Al4H7 −. The good capacity of beryllium and magnesium to stabilize the extra hydrogen atoms is supported by the increment of the bridge-like E-H-Al, 3center-2electron chemical bonds. Finally, explorations on the PESs of the neutral species (using Na+ as counterion) indicate that the NaBe2Al2H9, NaBe3AlH10 and NaMg3AlH10 minimum-energy structures retain the original geometric shapes of the anionic systems. This analysis supports the potential use of these species as building blocks for cluster-assembled hydrides in the gas phase.es_CL
dc.description.urihttp://pubs.rsc.org/en/Content/ArticleLanding/2017/RA/C7RA01422H#!divAbstract
dc.identifier.citationRSC Advances Volume 7, Issue 26, 2017, Pages 16069-16077es_CL
dc.identifier.issn2046-2069
dc.identifier.otherDOI: 10.1039/c7ra01422h
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/4250
dc.language.isoenes_CL
dc.publisherROYAL SOC CHEMISTRYes_CL
dc.subjectGenetic-Algorithm Gegaes_CL
dc.subjectGaussian-Basis Setses_CL
dc.subjectHydrogen storagees_CL
dc.subjectDrogen storagees_CL
dc.subjectAssembled materialses_CL
dc.subjectAtoms LIes_CL
dc.subjectEnergieses_CL
dc.subjectALNHN+2es_CL
dc.subjectAlaneses_CL
dc.subjectSerieses_CL
dc.subjectKRes_CL
dc.titleTheoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n − serieses_CL
dc.typeArtículoes_CL
Archivos
Bloque original
Mostrando 1 - 1 de 1
Miniatura
Nombre:
Giraldo_C_Theoretical_design.pdf
Tamaño:
1.17 MB
Formato:
Adobe Portable Document Format
Descripción:
TEXTO COMPLETO INGLES
Descargar
Bloque de licencias
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
license.txt
Tamaño:
1.71 KB
Formato:
Item-specific license agreed upon to submission
Descripción:
Descargar
Colecciones
FCE - Artículos de Revista