Department of Physics, Kuwait College of Science and Technology, Doha Area, 7th Ring Road, P.O. Box 27235, Kuwait.
Phys Chem Chem Phys. 2018 Jun 13;20(23):15884-15889. doi: 10.1039/c8cp02549e.
Based on time dependent density functional theory calculations, we reveal radical modifications in the optical absorption spectra of pyridine molecules adsorbed on Ag and Al nanoparticles. Transition density plots of the dominant peaks allowed us to classify the excitations into the plasmonic excitation of the nanoparticle or charge-transfer excitations between the pyridine molecule and Ag/Al nanoparticle. More precisely, in the case of Ag-pyridine structures, the optical response does not change much with respect to the 90° reorientation of pyridine, but the transition density plots change significantly. In the case of Al-pyridine structures, the optical response shows dramatic differences with respect to the pyridine orientations and the nature of the excitation of the main peaks exhibits a hybrid nature having both a plasmonic and charge-transfer contribution. We believe that the present theoretical results open exciting prospects in nanoantenna design.
基于含时密度泛函理论的计算，我们揭示了吸附在 Ag 和 Al 纳米粒子上的吡啶分子的光吸收光谱的显著变化。主要峰值的跃迁密度图使我们能够将激发分为纳米粒子的等离子体激元激发或吡啶分子与 Ag/Al 纳米粒子之间的电荷转移激发。更确切地说，在 Ag-吡啶结构的情况下，光学响应相对于吡啶的 90°重定向变化不大，但跃迁密度图变化显著。在 Al-吡啶结构的情况下，光学响应相对于吡啶的取向表现出显著的差异，主要峰值的激发性质表现出混合性质，同时具有等离子体激元和电荷转移贡献。我们相信，目前的理论结果为纳米天线设计开辟了令人兴奋的前景。
