Atomistic Characterization of Plasmonic Dimers in the Quantum Size Regime

摘要: Plasmonic dimer systems show great promise in a wide range of applications because their unique optical and electronic properties that arise from the coupling monomer plasmons. To determine origin each plasmonic mode understand plasmon coupling, atomistic quantum mechanical simulations are required. Here, we adopt Hirshfeld partitioning scheme atomic charges polarizabilities within time-dependent density functional theory framework to study dimers. We able separate charge-transfer plasmons electron tunneling local-resonance by partitioned induced charges. find strength is limited charge-flow pathways dependent on chemical species. New modes for series tetrahedral dimers identified mapping This approach allows intuitive consistent characterizations strongly coupled systems.