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

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Localized surface plasmon resonance in silver nanoparticles : Atomistic first-principles time-dependent density-functional theory calculations. / Kuisma, M.; Sakko, A.; Rossi, T. P.; Larsen, A. H.; Enkovaara, J.; Lehtovaara, L.; Rantala, T. T.

In: Physical Review B, Vol. 91, No. 11, 115431, 24.03.2015.

Research output: Contribution to journalArticleScientificpeer-review

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Kuisma M, Sakko A, Rossi TP, Larsen AH, Enkovaara J, Lehtovaara L et al. Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations. Physical Review B. 2015 Mar 24;91(11). 115431. https://doi.org/10.1103/PhysRevB.91.115431

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Kuisma, M. ; Sakko, A. ; Rossi, T. P. ; Larsen, A. H. ; Enkovaara, J. ; Lehtovaara, L. ; Rantala, T. T. / Localized surface plasmon resonance in silver nanoparticles : Atomistic first-principles time-dependent density-functional theory calculations. In: Physical Review B. 2015 ; Vol. 91, No. 11.

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@article{0a1dd79d7e0546498686a09fdc216f7d,
title = "Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations",
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(1.06nm), Ag147(1.60nm), Ag309(2.14nm), 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 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.",
keywords = "OPTICAL-PROPERTIES, METAL NANOPARTICLES, AG-CLUSTERS, APPROXIMATION, SIZE, SPECTROSCOPY, ENVIRONMENT, NANOSHELLS, SYSTEMS, SHAPE",
author = "M. Kuisma and A. Sakko and Rossi, {T. P.} and Larsen, {A. H.} and J. Enkovaara and L. Lehtovaara and Rantala, {T. T.}",
year = "2015",
month = "3",
day = "24",
doi = "10.1103/PhysRevB.91.115431",
language = "English",
volume = "91",
journal = "Physical Review B",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "11",

}

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TY - JOUR

T1 - Localized surface plasmon resonance in silver nanoparticles

T2 - Atomistic first-principles time-dependent density-functional theory calculations

AU - Kuisma, M.

AU - Sakko, A.

AU - Rossi, T. P.

AU - Larsen, A. H.

AU - Enkovaara, J.

AU - Lehtovaara, L.

AU - Rantala, T. T.

PY - 2015/3/24

Y1 - 2015/3/24

N2 - 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(1.06nm), Ag147(1.60nm), Ag309(2.14nm), 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 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.

AB - 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(1.06nm), Ag147(1.60nm), Ag309(2.14nm), 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 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.

KW - OPTICAL-PROPERTIES

KW - METAL NANOPARTICLES

KW - AG-CLUSTERS

KW - APPROXIMATION

KW - SIZE

KW - SPECTROSCOPY

KW - ENVIRONMENT

KW - NANOSHELLS

KW - SYSTEMS

KW - SHAPE

UR - http://www.scopus.com/inward/record.url?scp=84926483236&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.91.115431

DO - 10.1103/PhysRevB.91.115431

M3 - Article

VL - 91

JO - Physical Review B

JF - Physical Review B

SN - 1098-0121

IS - 11

M1 - 115431

ER -