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

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.accessioned2020-09-02T22:19:16Z
dc.date.available2020-09-02T22:19:16Z
dc.date.issued2017
dc.identifier10.1039/c7ra01422h
dc.identifier.citation7, 26, 16069-16077
dc.identifier.issn20462069
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4681
dc.descriptionNew 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. © The Royal Society of Chemistry.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.titleTheoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n− series
dc.typeArticle


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