A DFT study of electronic, vibrational and optical properties of gold clusters

Density functional theory has a central position in the literature to demonstrate the materials' physical and structural properties that are extremely useful for the human’s daily life. Gold is the multipurpose material that has been utilized for examining the technological applications. In this work calculations depend on the framework of first principle DFT computations that are performed to design the gold clusters for the enhancement of Electronic, Optical and Vibrational properties. Density of State and the HUMO-LUMO gap are calculated for the prediction of the electronic properties. Optical properties are calculated with the help of HUMO-LUMO gap and IR spectra. Vibrational properties are calculated with the help of Infrared Intensity and partial Infrared Intensity. Furthermore, DFTB method has been utilized to design these Gold clusters which are size dependent and it is observed that quantum confinement effects narrowed the energy gap. It is expected that this work will be beneficial for the modification of the gold clusters characteristics.