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 change in hyperpolarizability Pentacene-2,5-dione (PD) on introduction gold (Au) and silver (Ag) nanoclusters using density functional theory (DFT). involvement induces intramolecular interactions, which is confirmed by electrostatic potential plot Mulliken charge distribution. process adsorption metal clusters surface PD investigated absorption spectra Raman analysis. global reactivity parameters validate a hike after Ag3 Au3 nanoclusters. reported extraordinary enhancement adsorbed complexes. high value for PD-Ag3 (184.22 × 10−30esu) PD-Au3 (2057.26 validates their applications highly efficient NLO devices. statistical calculation radiative lifetime light-harvesting efficiency reveals that probe can fruitfully contribute to development photo luminescent material photosensitizer dye dye-synthesized solar cells.