Abstract
The structural stability of hydrogen bonded boron microclusters has been studied by using the density functional theory. Effects of the increasing number of hydrogen atoms on the cage geometries of B5–B10 clusters, and the distortion of the cage configurations of the boranes are assessed. The possible stable structures of BmHn (m=5–10 and n⩽m) boron hydrides, their binding energies, HOMO–LUMO energy gaps and the total atomic charges of the Bm in the complexes are determined. For the series of B5Hn, B7Hn, and B9Hn major structural changes are observed.
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