Nonlinear Optical Effects Induced by Nanoparticles in Symmetric Molecules

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• 作者：Tim Hansen ; Thorsten Hansen ; Vaida Arcisauskaite ; Kurt V. Mikkelsen ; Jacob Kongsted ; Vladimiro Mujica
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：December 9, 2010
• 年：2010
• 卷：114
• 期：48
• 页码：20870-20876
• 全文大小：330K
• 年卷期：v.114,no.48(December 9, 2010)
• ISSN：1932-7455

文摘

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.