Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations
Journal article, 2015

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.

Systems

Ag-Clusters

Nanoshells

Shape

Metal Nanoparticles

Approximation

Spectroscopy

Optical-Properties

Environment

Size

Author

Mikael Juhani Kuisma

Chalmers, Applied Physics, Materials and Surface Theory

A. Sakko

Aalto University

T. P. Rossi

Aalto University

A. H. Larsen

University of the Basque Country (UPV/EHU)

J. Enkovaara

Center for Scientific Computing Finland

Aalto University

L. Lehtovaara

University of Jyväskylä

T. T. Rantala

Tampere University of Technology

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 91 11 115431

Subject Categories

Nano Technology

DOI

10.1103/PhysRevB.91.115431

More information

Latest update

8/27/2018