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From small clusters to larger nanoparticles: Quantum calculations in TDDFT

Abstract : This paper discusses the electronic structure approach and the localize surface plasmon resonance in the case of gold, where interband transitions from the d electrons play a major role. Due to the interplay between the different mechanisms, in particular, the spill out and the reduced screening of the d electrons in the surface layer, the LSPR is shifted and broadened in such a way as to disappear entirely below a size of about 2 nm. The transition appears to take place at a size somewhere between 150 and 330 atoms. Small clusters like the very particular Au144(SR)60 compound exhibit a discrete spectrum of rich information which can serve as a bench-mark for calculations. In silver the spectrum is dominated by the broad LSPR, which would cover any individual peaks, if present. The real-time dynamics of the electron density following a perturbation is also discussed. The electron density obtained from the quantum-mechanical TDDFT calculations corresponds to the classical picture of a charge oscillation.
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https://hal.archives-ouvertes.fr/hal-01454997
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Submitted on : Friday, February 3, 2017 - 10:59:27 AM
Last modification on : Thursday, January 31, 2019 - 3:52:09 PM

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Hans-Christian Weissker. From small clusters to larger nanoparticles: Quantum calculations in TDDFT. 2016 IEEE NANOTECHNOLOGY MATERIALS AND DEVICES CONFERENCE (NMDC), Oct 2016, Toulouse, France. ⟨10.1109/NMDC.2016.7777114⟩. ⟨hal-01454997⟩

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