Photoinduced charge-transfer in chromophore-labeled gold nanoclusters: quantum evidence of the critical role of ligands and vibronic couplings
Adrián Domínguez-Castro, Carlos R. Lien-Medrano, Khaoula Maghrebi, Sabri Messaoudi, Thomas Frauenheim, Arnaud Fihey
Abstract
cluster labelled with a pyrene fluorophore, in which the fluorescence quenching of the pyrene is attributed to the electron transfer from the metallic cluster to the dye. The full quantum rationalization of the electron transfer is attained through quantum dynamics simulations, highlighting the crucial role of the protecting ligand shell in electron transfer, as well as the coupling with nuclear movement. This work paves the way towards the fast and accurate theoretical design of optoelectronic nanodevices.
Topics & Concepts
NanoclustersChromophoreFluorophorePyreneCluster (spacecraft)Photoinduced electron transferPhotochemistryDensity functional theoryCharge (physics)Electron transferChemical physicsChemistryMaterials scienceFluorescenceComputational chemistryNanotechnologyPhysicsOrganic chemistryOpticsQuantum mechanicsProgramming languageComputer scienceNanocluster Synthesis and ApplicationsGold and Silver Nanoparticles Synthesis and ApplicationsAdvanced Nanomaterials in Catalysis