Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations

Mikael Kuisma, A. Sakko, T.P. Rossi, A.H. Larsen, J. Enkovaara, Lauri Lehtovaara, T.T. Rantala

Research output: Contribution to journalArticleScientificpeer-review

92 Citations (Scopus)

Abstract

We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around 3.4 eV. We base the observation on time-dependent density-functional theory simulations of the icosahedral silver clusters Ag55 (1.06 nm), Ag147 (1.60 nm), Ag309 (2.14 nm), and Ag561 (2.68 nm). The simulation method combines the adiabatic GLLB–SC exchange-correlation functional with real time propagation in an atomic orbital basis set using the projector-augmentedwave method. Themethod has been implemented for the electron structure code GPAW within the scope of this work. We obtain good agreement with experimental data and modeled results, including photoemission and plasmon resonance. Moreover, we can extrapolate the ab initio results to the classical quasistatically modeled icosahedral clusters.
Original languageEnglish
Pages (from-to)115431
JournalPhysical Review B
Volume91
Issue number11
DOIs
Publication statusPublished - 24 Mar 2015
MoE publication typeA1 Journal article-refereed

Keywords

  • Metal nanoparticles
  • Plasmonics
  • Time-dependent density functional theory

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