Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 21, Issue 43, Pages 23916-23921Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp05262c
Keywords
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Funding
- project STIM-REI - European Union through the European Regional Development Fund - the Operational Programme Competitiveness and Cohesion 2014-2020 [KK.01.1.1.01.0003, KK.01.1.1.01]
- French-Croatian project International Laboratory for Nano Clusters and Biological Aging, LIA NCBA''
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Gold nanoclusters (Au NCs) are an emerging class of luminescent nanomaterials but still suffer from moderate photoluminescence quantum yields. Recent efforts have focused on tailoring their emission properties. Introducing zwitterionic ligands to cap the metallic kernel is an efficient approach to enhance their one-photon excitation fluorescence intensity. In this work, we extend this concept to the nonlinear optical regime, i.e., two-photon excitation fluorescence. For a proper comparison between theory and experiment, both ligand and solvent effects should be considered. The effects of ligand shell size and of aqueous solvent on the optical properties of zwitterion functionalized gold nanoclusters have been studied by performing quantum mechanics/molecular mechanics (QM/MM) simulations.
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