Plasmonic systems such as silver nanoparticles are of interest for applications such as nanoantennas and plasmon-enhanced photocatalysis.  In order to fulfill this potential, we must understand how energy flows throughout the system and how energy transfers between two nanoparticles or between a nanoparticle and adsorbate.  In this work, we present our studies that employ real-time time-dependent density functional theory (RT-TDDFT) and related methods to examine plasmon decay and electronic energy transfer processes.  We examine electron-nuclear dynamics in systems such as silver nanowires and acenes, which display collective effects akin to those in nanoparticle systems.  We investigate the propensity for non-linear excitations in tetrahedral silver nanoparticle systems.  We discuss the ability of plasmonic excitation in nanoparticle systems to excite antibonding orbitals in adsorbates that lead to bond activation and photocatalysis.  We also analyze the time-dependent dipole moments arising in silver nanoparticle dimers.

Time-dependent density functional theory studies of electron dynamics in plasmonic systems

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.