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Modeling and measuring plasmonic excitations in hollow spherical gold nanoparticles

Müller, Marvin M. ORCID iD icon 1; Perdana, Nanda 1; Rockstuhl, Carsten 1,2; Holzer, Christof 1
1 Institut für Theoretische Festkörperphysik (TFP), Karlsruher Institut für Technologie (KIT)
2 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)


We investigate molecular plasmonic excitations sustained in hollow spherical gold nanoparticles using time-dependent density functional theory (TD-DFT). Specifically, we consider Au$_{60}$ spherical, hollow molecules as a toy model for single-shell plasmonic molecules. To quantify the plasmonic character of the excitations obtained from TD-DFT, the energy-based plasmonicity index is generalized to the framework of DFT, validated on simple systems such as the sodium Na$_{20}$ chain and the silver Ag$_{20}$ compound, and subsequently successfully applied to more complex molecules. We also compare the quantum mechanical TD-DFT simulations to those obtained from a classical Mie theory that relies on macroscopic electrodynamics to model the light–matter interaction. This comparison allows us to distinguish those features that can be explained classically from those that require a quantum-mechanical treatment. Finally, a double-shell system obtained by placing a C$_{60}$ buckyball inside the hollow spherical gold particle is further considered. It is found that the double-shell, while increasing the overall plasmonic character of the excitations, leads to significantly lowered absorption cross sections.

Verlagsausgabe §
DOI: 10.5445/IR/1000144162
Veröffentlicht am 02.03.2023
DOI: 10.1063/5.0078230
Zitationen: 5
Web of Science
Zitationen: 4
Zitationen: 6
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Theoretische Festkörperphysik (TFP)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2022
Sprache Englisch
Identifikator ISSN: 0021-9606, 1089-7690, 1520-9032
KITopen-ID: 1000144162
HGF-Programm 43.32.02 (POF IV, LK 01) Designed Optical Materials
Erschienen in Journal of Chemical Physics
Verlag American Institute of Physics (AIP)
Band 156
Heft 9
Seiten Art.-Nr.: 094103
Vorab online veröffentlicht am 01.03.2022
Nachgewiesen in Web of Science
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