Inorganic-organic hybrid nanoparticles have crucial roles in biodection, drug delivery, and catalysis. In these studies, we present on the fundamental insight gained through the combination of quantum chemical and atomistic simulation studies. Quantum chemical studies were employed to understand the structural, electronic, and optical properties for a series of hybrid gold and copper nanoparticles. Our results show the geometry and ligand-core interactions play a key role in the optical properties. In addition, we have investigated how these nanoparticles interact with short-chain peptides that consist of amino acid residue of cysteine and glycine in the aqueous environment using atomistic simulations. Depending on the nanoparticle size and site availability, we find that there is thiol interaction with the gold and copper core surface. Also, the peptides polarize the nanoparticle surface. Finally, we show that the bound ligands can undergo deprotonation in the aqueous environment.

Quantum chemical and atomistic simulations of inorganic-organic hybrid nanoparticles

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.