Electronic, Optical and Vibrational analysis of Nitrobenzene Adsorbed on Silver Cluster

Interaction between nitrobenzene and silver cluster is investigated using the Density Functional Theory (DFT) at the B3PW91 level of theory. Adsorption causes a variation in the structural parameters. The charge transfer from silver cluster to nitrobenzene is identified from the plot of the molecular electrostatic potential (MEP) surface and natural population analysis (NPA). A marked enhancement in the calculated polarizability values is also obtained. Enhancement in the first order hyperpolarizability of nitrobenzeneAg3can find applications in the design of NLO devices. Red shift in C-N stretching vibration indicates that the nitrobenzene is attached to the cluster through the nitro group.