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

Physical Review B 91, 115431 (2015)

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

Mikael Kuisma, Arto Sakko, Tuomas P Rossi, Ask Hjorth Larsen, Jussi Enkovaara, Lauri Lehtovaara, Tapio T Rantala

We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1–2 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 augmented wave method. The method has been implemented to the electron structure code GPAW within the scope of this work. We obtain good agreement with experimental data and modelled results, including photoemission and plasmon resonance. Moreover we can extrapolate the ab initio results to the classical quasistatically modelled icosahedral clusters.

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http://dx.doi.org/10.1103/PhysRevB.91.115431
arxiv
http://arxiv.org/abs/cond-mat/1503.07234

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