IR Spectroscopy of Carboxylate-Passivated Semiconducting Nanocrystals: Simulation and Experiment
Jakub K. Sowa,
Danielle M. Cadena,
Arshad Mehmood
et al.
Abstract:The surfaces of colloidal nanocrystals are frequently passivated with carboxylate ligands that exert significant effects on their optoelectronic properties and chemical stability. The binding geometries of these ligands are often experimentally investigated using vibrational spectroscopy, but the interpretation of the IR signal is usually not trivial. Here, using machine-learning (ML) algorithms trained on DFT data, we simulate an IR spectrum of a lead-rich PbS nanocrystal passivated with butyrate ligands. We … Show more
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