Giraldo, CarolinaFerraro, FranklinHadad C.Z.Riuz, LinaTiznado, WilliamOsorio, Edison2024-09-232024-09-232017RSC Advances Volume 7, Issue 26, Pages 16069 - 1607720172046-2069https://repositorio.unab.cl/handle/ria/60428Indexación: ScopusNew 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.enArtículoAttribution-NonCommercial 3.0 Unported CC BY-NC 3.0 Deed10.1039/c7ra01422h