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Comparing the nature of quantum plasmonic excitations for closely spaced silver and gold dimers

Jamshidi, Z ; Sharif University of Technology | 2022

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  1. Type of Document: Article
  2. DOI: 10.1063/5.0079258
  3. Publisher: American Institute of Physics Inc , 2022
  4. Abstract:
  5. In the new field of quantum plasmonics, plasmonic excitations of silver and gold nanoparticles are utilized to manipulate and control light-matter interactions at the nanoscale. While quantum plasmons can be described with atomistic detail using Time-Dependent Density Functional Theory (DFT), such studies are computationally challenging due to the size of the nanoparticles. An efficient alternative is to employ DFT without approximations only for the relatively fast ground state calculations and use tight-binding approximations in the demanding linear response calculations. In this work, we use this approach to investigate the nature of plasmonic excitations under the variation of the separation distance between two nanoparticles. We thereby provide complementary characterizations of these excitations in terms of Kohn-Sham single-orbital transitions, intrinsic localized molecular fragment orbitals, scaling of the electron-electron interactions, and probability of electron tunneling between monomers. © 2022 Author(s)
  6. Keywords:
  7. Density functional theory ; Dimers ; Electron tunneling ; Electron-electron interactions ; Gold nanoparticles ; Ground state ; Atomistics ; Density-functional-theory ; Gold dimers ; Light-matter interactions ; Nano scale ; Plasmonics ; Quantum plasmonics ; Silver and gold nanoparticles ; Tight-binding approximations ; Time dependent density functional theory
  8. Source: Journal of Chemical Physics ; Volume 156, Issue 7 , 2022 ; 00219606 (ISSN)
  9. URL: https://pubs.aip.org/aip/jcp/article-abstract/156/7/074102/2840721/Comparing-the-nature-of-quantum-plasmonic?redirectedFrom=fulltext