Hydrogen hosting of nano scale boron clusters

Abstract

In this paper the Density Functional Results of hydrogen bonded boron micro clusters with B3LYP/6-311++G(d,p) level of computations will be presented. Energetics and structural stability with their possible stable geome- tries of various selected micro complexes of BmHn (for m and n<11) boron hydrides have been analysed, and their binding energies with HOMO-LUMO energy gaps have been determined. Mainly, e®ects of the number of hydrogen atoms on the structures of the boranes are assessed. Moreover, for the cage con̄gurations their distortions have been investigated for the neutral, anionic and cationic cases. It has been observed that there have been two opposing factors for the cage con̄gurations. One of which is the \peeling' of the cage structures by the hydrogen atoms, and the other one is reforming a smaller cage form simultaneously with the remaining boron atoms inside. This is observed mostly for the odd values of m. From our studies it has been also observed that with the bare boron clusters alone, it is di±cult to increase the capacity of the hydrogen storage. Therefore, further studies are necessary with the boron complexes.