Effects of Charging on the Structural and Electronic Properties of Aun Nanoclusters (n = 2-20)

We report the consequences of charging on the structural and electronic properties of Au_n (n = 2-20) nanoclusters. The calculations were performed using the Density Functional Theory (DFT). The structural evolution of neutral and charged clusters have been studied as a function of size and the changes in their electronic properties are discussed. Our calculations show that the structural deformation from the neutral structures are substantially larger for the cationic clusters in comparison to the anionic ones. These clusters show nuclearity dependent odd-even oscillations in their ionization energies and electron affinities. The observed large magnitudes of ionization energies in comparison to their electron affinities were understood on the basis of large electron-nuclear attraction (E_EN) present in the anionic clusters.