Expanding, Degrading, and Rearranging Hexametal Boride Clusters

Ab Initio Search for Global Minimum Structures of the Novel B3Hy(y=4−7) Neutral and Anionic Clusters

“…To realize this potential requires an understanding of the electronic structure, chemical bonding, and stability of the B x H y 0/ n +/ n− clusters with variable stoichiometry. Boron hydride compounds such as LiBH 4 , Li 4 BH 4 (NH 2 ) 3 , NH 4 BH 4 , NH 3 BH 3 , NH 2 BH 2 , and NH 3 B 3 H 7 have been studied extensively with regard to their potential hydrogen storage properties. − Boron and hydrogen also form a wide variety of three-dimensional compounds such as the well-known deltahedral boranes and their numerous derivatives with a lesser degree of hydrogenation than the above-mentioned borohydrides. − While a large number of boron hydride compounds are known, there are still entire classes of yet unknown B x H y 0/ n +/ n− clusters and molecules with various new x/y ratios which may be good candidates for hydrogen storage or as intermediates of borane dehydrogenation.…”