Nonlinear optical effects induced by nanoparticles in symmetric molecules

T. Hansen; Thorsten Hansen; Vaida Arcisauskaité; Kurt Valentin Mikkelsen; J. Kongsted; V. Mujica

Nonlinear optical effects induced by nanoparticles in symmetric molecules

T. Hansen, Thorsten Hansen, Vaida Arcisauskaité, Kurt Valentin Mikkelsen, J. Kongsted, V. Mujica

Department of Chemistry

11 Citations (Scopus)

Abstract

We present theoretical methods and computations of the effects of nanoparticles on nonlinear optical properties of symmetric molecules. We utilize quantum mechanical/molecular mechanics (QM/MM) response methods for calculating electromagnetic properties of molecules interacting with nanoparticles, and we report calculations of the frequency-dependent first hyperpolarizability. The frequency-dependent first hyperpolarizability of (p)-benzenedithiol in the presence of zero, one, or two gold nanoparticles of varying sizes and distances is calculated by DFT/MM. The hyperpolarizability of the molecule depends strongly on the distance between the nanoparticles and the molecule, whereas the size of the nanoparticle is of little importance. We clearly show that metal nanoparticles are able to induce a first hyperpolarizability in symmetric molecules.

Original language	English
Journal	Journal of Physical Chemistry Part C: Nanomaterials and Interfaces
Volume	114
Pages (from-to)	20870–20876
ISSN	1932-7447
Publication status	Published - 9 Dec 2010

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title = "Nonlinear optical effects induced by nanoparticles in symmetric molecules",

abstract = "We present theoretical methods and computations of the effects of nanoparticles on nonlinear optical properties of symmetric molecules. We utilize quantum mechanical/molecular mechanics (QM/MM) response methods for calculating electromagnetic properties of molecules interacting with nanoparticles, and we report calculations of the frequency-dependent first hyperpolarizability. The frequency-dependent first hyperpolarizability of (p)-benzenedithiol in the presence of zero, one, or two gold nanoparticles of varying sizes and distances is calculated by DFT/MM. The hyperpolarizability of the molecule depends strongly on the distance between the nanoparticles and the molecule, whereas the size of the nanoparticle is of little importance. We clearly show that metal nanoparticles are able to induce a first hyperpolarizability in symmetric molecules.",

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T1 - Nonlinear optical effects induced by nanoparticles in symmetric molecules

AU - Hansen, T.

AU - Hansen, Thorsten

AU - Arcisauskaité, Vaida

AU - Mikkelsen, Kurt Valentin

AU - Kongsted, J.

AU - Mujica, V.

PY - 2010/12/9

Y1 - 2010/12/9

N2 - We present theoretical methods and computations of the effects of nanoparticles on nonlinear optical properties of symmetric molecules. We utilize quantum mechanical/molecular mechanics (QM/MM) response methods for calculating electromagnetic properties of molecules interacting with nanoparticles, and we report calculations of the frequency-dependent first hyperpolarizability. The frequency-dependent first hyperpolarizability of (p)-benzenedithiol in the presence of zero, one, or two gold nanoparticles of varying sizes and distances is calculated by DFT/MM. The hyperpolarizability of the molecule depends strongly on the distance between the nanoparticles and the molecule, whereas the size of the nanoparticle is of little importance. We clearly show that metal nanoparticles are able to induce a first hyperpolarizability in symmetric molecules.

AB - We present theoretical methods and computations of the effects of nanoparticles on nonlinear optical properties of symmetric molecules. We utilize quantum mechanical/molecular mechanics (QM/MM) response methods for calculating electromagnetic properties of molecules interacting with nanoparticles, and we report calculations of the frequency-dependent first hyperpolarizability. The frequency-dependent first hyperpolarizability of (p)-benzenedithiol in the presence of zero, one, or two gold nanoparticles of varying sizes and distances is calculated by DFT/MM. The hyperpolarizability of the molecule depends strongly on the distance between the nanoparticles and the molecule, whereas the size of the nanoparticle is of little importance. We clearly show that metal nanoparticles are able to induce a first hyperpolarizability in symmetric molecules.

M3 - Journal article

SN - 1932-7447

VL - 114

SP - 20870

EP - 20876

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

ER -

Nonlinear optical effects induced by nanoparticles in symmetric molecules

Abstract

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