Quantum chemical study of the electronic properties of an Iridium-based photosensitizer bound to medium-sized silver clusters

摘要

The equilibrium structures and electronic excitation spectra of the Ir(III)photosensitizer Ir(ppy)$_2$(bpy)]$^+$ bound to medium-sized silver clustersAg$_n$ ($n=$19, 20) are investigated using time-dependent density functionaltheory. The long-range corrected LC-BLYP approach is used with asystem-specific range separation parameter. The weak physisorption of thehybrid complexes yield only small changes in the broadened absorption spectraof the hybrid system as compared with its constituents. However, the density ofstates as well as the fine structure of the spectra is strongly modified uponcomplexation. It is shown that the standard range separation parameter (0.47bohr$^{-1}$) cannot predict these properties correctly and the optimized valueof 0.16 bohr$^{-1}$ should be used instead.