Gold nanoparticles have received interest due to their promise in the detection of biological threats, as drug delivery agents, and as materials<br/>for catalysis. In order to employ gold nanoparticles in each of these endeavors, it is critical to understand their structural, electronic, optical,<br/>and electrochemical properties. We report on the computational studies using density functional theory of three multi-shell gold nanoparticles, Au25(SMe)18-, Au32[(C3H7)3P]12Cl8 and Au70(PPh3)12S20. In each system, the Au-Au bonds lengths range from 2.80 Å – 3.02 Å. Based on the electronic structure, Au25 is a superatom complex, while Au70 does not exhibit any superatom character. Interestingly, Au32 is stable but has a Jahn-Teller effect that distorts the geometry and is observed in the electronic shell splitting. Finally, UV-Vis spectra obtained using time-dependent DFT (TDDFT) shows good agreement with experimental results.

Theoretical characterization of multi-shell gold 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.