  Density functional theory calculations have been performed on Indium
nanoclusters (Inn, n= 3 to 10) to explore the relative stability among their
different isomers and interaction with H2. Geometry optimizations starting from
initial candidate geometries were performed for each cluster size, so as to
determine a few low energy isomers for each size. Clusters with planar
configuration and high symmetry are found to be more stable. For n=8 there
comes transition from 2D to 3D structures, which formed by stacking of planar
rings are most stable. Energetically favorable isomers of indium nanoclusters
for each size were considered to get H2 adsorbed. In general H2 interaction
with these clusters is week but with odd index i.e. 5, 7 and 9 is significant.
Indium nanotube also indicates H2 adsorption but Eads increases many folds on
introduction of defect in the tube. On basis of these DFT studies we propose
indium nanotubes and clusters of particular size appear to be good candidate
for hydrogen storage materials.
