LAUSR

Abstract We report the H I bond activation on free and confined silver tetramer clusters using the first principles approach. The objective of this study is to underscore the effect of confinement on the chemical reactivity of Ag4. All calculations were carried out under the density functional theory formalism using both atomic and plane wave basis sets. We have used armchair carbon nanotube as a model system for confinement. The results show that the interaction energy is increased inside nanotube, leading to enhanced bond stretching. The origin of such effect has been demonstrated using molecular orbital theory and electronic density of state analysis.