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

Carolina Giraldo, Franklin Ferraro, C. Z. Hadad, Lina Riuz, William Tiznado, Edison Osorio

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

3 Citas (Scopus)


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.

Idioma originalInglés
Páginas (desde-hasta)16069-16077
Número de páginas9
PublicaciónRSC Advances
EstadoPublicada - 2017

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Ingeniería química (todo)


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