Nano-Phases of NaBH4 and KBH4

Phase stability and chemical bonding of beta-NaBH4 and beta-KBH4 derived nano-structures and possible low energy surfaces of them from thin film geometry have been investigated using ab initio projected augmented plane wave method. Structural optimizations based on total energy calculations predicted that, for beta-NaBH4 and beta-KBH4 phases, the (011) and (101) surfaces are more stable among the possible low energy surfaces. The predicted critical size of the nano-cluster for beta-NaBH4 and beta-KBH4 is 1.35 and 1.8 nm, respectively. The corresponding critical diameter for the nano-whisker is 2.6 and 2.8 nm respectively for beta-NaBH4 and beta-KBH4. Structural optimization based on total energy calculations show that the bond distances in the surfaces of nano-whisker are found to be higher than that in the bulk material and the calculated H site energies and bond overlap population analysis suggesting that it is considerably easier to remove hydrogen from the surface of the clusters and nano-whiskers than that from the bulk crystals.