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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 ORCID iD icon 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)

Abstract:

We investigate molecular plasmonic excitations sustained in hollow spherical gold nanoparticles using time-dependent density functional theory (TD-DFT). Specifically, we consider Au60 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 Na20 chain and the silver Ag20 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 C60 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.

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 Dimensions
Web of Science
Scopus

Verlagsausgabe §
DOI: 10.5445/IR/1000144162
Veröffentlicht am 02.03.2023
Originalveröffentlichung
DOI: 10.1063/5.0078230
Scopus
Zitationen: 6
Web of Science
Zitationen: 5
Dimensions
Zitationen: 9
Seitenaufrufe: 256
seit 25.03.2022
Downloads: 41
seit 11.05.2023
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