Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n− series
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New 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.
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Correction: Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n− series (RSC Advances (2017) 7 (16069–16077) DOI: 10.1039/C7RA01422H) (2020) Giraldo C.; Ferraro F.; Hadad C.Z.; Ruiz L.; Tiznado W.; Osorio E. (Royal Society of Chemistry, 2017)
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ArticleVásquez-Espinal A.; Yañez O.; Osorio E.; Areche C.; García-Beltrán O.; Ruiz L.M.; Cassels B.K.; Tiznado W. (Frontiers Media S.A., 2019)