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

Kuisma, Mikael Juhani,1984Chalmers tekniska högskola,Chalmers University of Technology (author)

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 Ag-55 (1.06 nm), Ag-147 (1.60 nm), Ag-309 (2.14 nm), and Ag-561 (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-augmented wave method. The method 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.

Sakko, A.Aalto-Yliopisto,Aalto University (author)
Rossi, T. P.Aalto-Yliopisto,Aalto University (author)
Larsen, A. H.Universidad del Pais Vasco / Euskal Herriko Unibertsitatea,University of the Basque Country (UPV/EHU) (author)
Enkovaara, J.Aalto-Yliopisto,Aalto University (author)
Lehtovaara, L.Jyväskylän Yliopisto,University of Jyväskylä (author)
Rantala, T. T.Tammerfors tekniska universitet,Tampere University of Technology (author)
Chalmers tekniska högskolaAalto-Yliopisto (creator_code:org_t)

In:Physical Review B - Condensed Matter and Materials Physics91:112469-99502469-9969

By the author/editor: Kuisma, Mikael J ...; Sakko, A.; Rossi, T. P.; Larsen, A. H.; Enkovaara, J.; Lehtovaara, L.; show more...; Rantala, T. T.; show less...

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