Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules,The Journal of Physical Chemistry Letters

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Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-09-22 , DOI: 10.1021/acs.jpclett.1c02645
James Langford ₁ , Xi Xu ₁ , Yang Yang ₁

Affiliation

Plasmons, which are collective and coherent oscillations of charge carriers driven by an external field, play an important role in applications such as solar energy harvesting, sensing, and catalysis. Conventionally, plasmons are found in bulk and nanomaterials and can be described with classical electrodynamics. In recent years, plasmons have also been identified in molecules, and these molecules have been utilized to build plasmonic devices. As molecular plasmons can no longer be described by classical electrodynamics, a description using quantum mechanics is necessary. In this Letter, we develop a quantum metric to accurately and efficiently identify and quantify plasmons in molecules. A number, which we call the plasmon character index (PCI), can be calculated for each electronic excited state and describes the plasmonicity of the excitation. PCI is developed from the collective and coherent excitation picture in orbitals and shows excellent agreement with the predictions from scaled time-dependent density functional theory but is vastly more computationally efficient. Therefore, PCI can be a useful tool in identifying and quantifying plasmons and will inform the rational design of plasmonic molecules and nanoclusters.

中文翻译：

Plasmon Character Index：一种准确有效的指标，用于识别和量化分子中的等离子体

等离子体是由外场驱动的电荷载流子的集体和相干振荡，在太阳能收集、传感和催化等应用中发挥着重要作用。传统上，等离子激元存在于大块材料和纳米材料中，可以用经典电动力学来描述。近年来，在分子中也发现了等离激元，这些分子已被用于构建等离激元装置。由于分子等离子体不再能用经典电动力学来描述，因此需要使用量子力学进行描述。在这封信中，我们开发了一种量子度量来准确有效地识别和量化分子中的等离子体。可以为每个电子激发态计算一个我们称为等离子体特征指数 (PCI) 的数字，并描述激发的等离子体性。PCI 是从轨道中的集体和相干激发图片发展而来的，与缩放时间相关密度泛函理论的预测非常吻合，但计算效率要高得多。因此，PCI 可以成为识别和量化等离子体的有用工具，并将为等离子体分子和纳米团簇的合理设计提供信息。

更新日期：2021-09-30

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