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

TL;DR

This study uses density functional theory to analyze the stability and hydrogen interaction of indium nanoclusters and nanotubes, highlighting their potential for hydrogen storage applications.

Contribution

It provides a detailed DFT analysis of indium nanoclusters and nanotubes, identifying stable isomers and their hydrogen adsorption properties, especially with defects enhancing adsorption.

Findings

Planar and high-symmetry clusters are more stable.

Odd-sized clusters (n=5,7,9) show significant H2 interaction.

Defects in nanotubes greatly increase H2 adsorption energy.

Abstract

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.