DFT Study of Properties of Surface Passivated Silicon Nanoclusters.

      Аннотация: 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.

Ключевые слова: DFT, TDDFT, Silicon nanoclusters, surface passivation