DFT Study of Properties of Surface Passivated Silicon Nanoclusters

This book represents the computational work done on silicon nanoclusters using the famous density functional theory and time dependent density functional theory. Density functional theory is a very popular tool used by scientists these days for verifying several crucial properties of the nanosized materialsHere the single atom surface passivation was done on the small sized silicon clusters. Further the IR spectra band gap and the absorption properties were studied.