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Related Experiment Video

Updated: Apr 5, 2026

Measurement of Scattering Nonlinearities from a Single Plasmonic Nanoparticle
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Size-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations.

Hongping Xiang1, Xu Zhang1, Daniel Neuhauser2

  • 1†Department of Physics and Astronomy, California State University Northridge, Northridge, California 91330-8268, United States.

The Journal of Physical Chemistry Letters
|August 15, 2015
PubMed
Summary
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Quantum effects in small metallic nanoparticles make studying localized surface plasmon resonances (LSPRs) difficult. A new time-dependent orbital-free density functional theory (TD-OFDFT) method accurately simulates LSPRs in nanoparticles, revealing size-dependent optical properties.

Area of Science:

  • Plasmonics and Nanophotonics
  • Computational Materials Science
  • Quantum Chemistry

Background:

  • Localized surface plasmon resonances (LSPRs) in metallic nanoparticles are sensitive to quantum effects for diameters < 10 nm.
  • Experimental studies of size-dependent LSPRs are challenging, leading to conflicting results.
  • Existing quantum simulations like time-dependent Kohn-Sham density functional theory (TD-KSDFT) are computationally prohibitive for nanoparticles > 2 nm.

Purpose of the Study:

  • To develop a computationally efficient quantum mechanical method for simulating LSPRs in metallic nanoparticles.
  • To investigate the size-dependent optical properties of sodium (Na) nanoparticles using the new method.
  • To elucidate the physical mechanisms behind the observed nonmonotonic behavior of LSPRs with changing nanoparticle size.
Keywords:
nanoparticlesplasmonicsize dependencetime-dependent density functional theory

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Last Updated: Apr 5, 2026

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Main Methods:

  • Development and application of a time-dependent orbital-free density functional theory (TD-OFDFT) method.
  • Accurate treatment of electron dynamics in realistic ionic potentials.
  • Simulation of Na nanoparticles with diameters ranging from 0.7 to 12.3 nm.

Main Results:

  • TD-OFDFT provides accuracy comparable to TD-KSDFT but with significantly lower computational cost.
  • Simulated optical absorption spectra of Na nanoparticles show nonmonotonic size-dependent behavior (blue shift -> red shift -> blue shift).
  • Three principal plasmon modes were identified and their origins explained, clarifying competing physical mechanisms.

Conclusions:

  • TD-OFDFT is a viable and accurate method for studying quantum plasmonics in nanoparticles.
  • The study reveals complex, nonmonotonic size-dependent LSPRs in metallic nanoparticles.
  • This work bridges classical and quantum theories in plasmonics and nanophotonics.