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Optical spectra of silver clusters and nanoparticles from 4 to 923 atoms from the TDDFT+U method

Author

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  • Mohit Chaudhary

    (CINaM UMR 7325
    European Theoretical Spectroscopy Facility)

  • Hans-Christian Weissker

    (CINaM UMR 7325
    European Theoretical Spectroscopy Facility)

Abstract

The localized surface-plasmon resonances of coinage-metal clusters and nanoparticles enable many applications, the conception and necessary optimization of which require precise theoretical description and understanding. However, for the size range from few-atom clusters through nanoparticles of a few nanometers, where quantum effects and atomistic structure play a significant role, none of the methods employed previously has been able to provide high-quality spectra for all sizes. The main problem is the description of the filled shells of d electrons which influence the optical response decisively. We show that the DFT+U method, employed with real-time time-dependent density-functional theory calculations (RT-TDDFT), provides spectra in good agreement with experiment for silver clusters ranging from 4 to 923 atoms, the latter representing a nanoparticle of 3 nm. Both the electron-hole-type discrete spectra of the smallest clusters and the broad plasmon resonances of the larger sizes are obtained. All calculations use the value of the effective U parameter that provides good results in bulk silver. The agreement with experiment for all sizes shows that the U parameter is surprisingly transferable. Our results open the pathway for calculations of many practically relevant systems including clusters coupled to bio-molecules or to other nano-objects.

Suggested Citation

  • Mohit Chaudhary & Hans-Christian Weissker, 2024. "Optical spectra of silver clusters and nanoparticles from 4 to 923 atoms from the TDDFT+U method," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-53428-6
    DOI: 10.1038/s41467-024-53428-6
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    References listed on IDEAS

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    1. Hellmut Haberland, 2013. "Looking from both sides," Nature, Nature, vol. 494(7435), pages 1-2, February.
    2. Vito Coviello & Denis Badocco & Paolo Pastore & Martina Fracchia & Paolo Ghigna & Alessandro Martucci & Daniel Forrer & Vincenzo Amendola, 2024. "Accurate prediction of the optical properties of nanoalloys with both plasmonic and magnetic elements," Nature Communications, Nature, vol. 15(1), pages 1-13, December.
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