Non-linear optical behavior of gold and silver clusters adsorbed on 2,9-Dimethylquinacridone

Abstract

In the present work, the adsorption of silver (Ag3) and gold (Au3) clusters on 2,9-Dimethylquinacridone (2,9-DMQA) was examined by using density functional theory. The variation of structural parameters was observed after the introduction of Ag3 and Au3 clusters. The interactions between the clusters and 2,9-DMQA induced variations in the structural parameters and electronic properties. The involvement of clusters in inducing the intramolecular charge transfer was confirmed by electrostatic potential surface and charge analysis. The electronic properties of the complex were studied by absorption and emission spectra. The adsorption of the Ag3 and Au3 clusters over the 2,9-DMQA leads to an enormous rise in the hyperpolarizability of the complexes. Thus, the Ag3 and Au3 clusters adsorbed 2,9-DMQA gave enhanced nonlinear optical activity.