Influence of Adsorption of Gold and Silver Nanoclusters on Structural, Electronic, and Nonlinear optical properties of Pentacene-5,12-dione: A DFT study

The present study deals with the investigation of the change in the hyperpolarizability of Pentacene-2,5-dione (PD) on the introduction of the gold (Au) and silver (Ag) nanoclusters using the density functional theory (DFT). The involvement of the nanoclusters induces the intramolecular interactions, which is confirmed by the electrostatic potential plot and Mulliken charge distribution. The process of adsorption of metal clusters on the surface of PD is investigated by absorption spectra and the Raman spectra analysis. The global reactivity parameters validate a hike in the reactivity of the PD after the adsorption of Ag 3 and Au 3 nanoclusters. The study reported extraordinary enhancement in the hyperpolarizability of the metal nanoclusters adsorbed complexes. The high value of hyperpolarizability for PD-Ag 3 (184.22×10 − 30 esu) and PD-Au 3 (2057.26×10 − 30 esu) validates their applications in highly efficient NLO devices. The statistical calculation of radiative lifetime and light-harvesting efficiency reveals that probe PD can fruitfully contribute to the development of photo luminescent material and photosensitizer dye in dye synthesized solar cells.