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Density functional theory calculations have been performed on Indiumnanoclusters (Inn, n= 3 to 10) to explore the relative stability among theirdifferent isomers and interaction with H2. Geometry optimizations starting frominitial candidate geometries were performed for each cluster size, so as todetermine a few low energy isomers for each size. Clusters with planarconfiguration and high symmetry are found to be more stable. For n=8 therecomes transition from 2D to 3D structures, which formed by stacking of planarrings are most stable. Energetically favorable isomers of indium nanoclustersfor each size were considered to get H2 adsorbed. In general H2 interactionwith 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 onintroduction of defect in the tube. On basis of these DFT studies we proposeindium nanotubes and clusters of particular size appear to be good candidatefor hydrogen storage materials.

DFT studies of Indium Nanoclusters (Inn where n=3-10) and Nanotube and their interaction with molecular hydrogen