Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations
Artikel i vetenskaplig tidskrift, 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

Spectroscopy

Environment

Shape

Nanoshells

Optical-Properties

Metal Nanoparticles

Size

Ag-Clusters

Approximation

Författare

Mikael Juhani Kuisma

Chalmers, Teknisk fysik, Material- och ytteori

A. Sakko

Aalto-Yliopisto

T. P. Rossi

Aalto-Yliopisto

A. H. Larsen

Universidad del Pais Vasco

J. Enkovaara

Aalto-Yliopisto

Center for Scientific Computing Finland

L. Lehtovaara

Jyväskylän Yliopisto

T. T. Rantala

Tammerfors tekniska universitet

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 91 115431

Ämneskategorier

Nanoteknik

DOI

10.1103/PhysRevB.91.115431