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Time Evolution of Plasmonic Features in Pentagonal Ag Clusters.

Nicola Domenis1, Pablo Grobas Illobre2, Margherita Marsili3

  • 1Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L Giorgieri 1, 34127 Trieste, Italy.

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Summary
This summary is machine-generated.

This study reveals how silver clusters respond to light pulses using real-time quantum mechanics. The findings show distinct plasmonic and molecular behaviors based on pulse energy and orientation.

Keywords:
induced densitytime-dependent density functional theorytransition contribution map

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Plasmonic nanoparticles exhibit unique optical properties crucial for various applications.
  • Understanding the dynamic response of metal clusters to light requires advanced theoretical methods.
  • Time-dependent density functional theory (TDDFT) offers a powerful framework for such investigations.

Purpose of the Study:

  • To investigate the time evolution of plasmonic features in pentagonal silver (Ag) clusters.
  • To characterize the longitudinal and transverse optical responses of Ag clusters using real-time descriptors.
  • To analyze the influence of resonant light pulses on cluster electronic and optical properties.

Main Methods:

  • Application of real-time descriptors based on the time-dependent Schrödinger equation.
  • Utilizing a singly excited time-dependent density functional theory (TDDFT) ansatz.
  • Employing transition contribution maps (TCMs) and induced density analysis.

Main Results:

  • TCMs showed off-diagonal peaks (plasmonic response) for longitudinal pulses at A1 frequency and diagonal spots (molecular transition) for transverse E1 pulses.
  • Induced densities confirmed a dipole-like charge distribution for longitudinal excitation, characteristic of plasmonic behavior.
  • Observed time delays in optical features relative to the external pulse align with literature values for real-time TDDFT calculations.

Conclusions:

  • The study successfully characterizes the distinct plasmonic and molecular optical responses of silver clusters.
  • Real-time TDDFT methods provide valuable insights into the dynamic electronic behavior of metal nanoclusters.
  • The findings contribute to a deeper understanding of light-matter interactions in nanoscale systems.