Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, Via Giorgieri 1, 34127 Trieste, Italy.
CNR-ICCOM & IPCF, Consiglio Nazionale delle Ricerche, Via Giuseppe Moruzzi 1, 56124 Pisa, Italy.
Molecules. 2021 Dec 24;27(1):93. doi: 10.3390/molecules27010093.
We report a computational study at the time-dependent density functional theory (TDDFT) level of the chiro-optical spectra of chiral gold nanowires coupled in dimers. Our goal is to explore whether it is possible to overcome destructive interference in single nanowires that damp chiral response in these systems and to achieve intense plasmonic circular dichroism (CD) through a coupling between the nanostructures. We predict a huge enhancement of circular dichroism at the plasmon resonance when two chiral nanowires are intimately coupled in an achiral relative arrangement. Such an effect is even more pronounced when two chiral nanowires are coupled in a chiral relative arrangement. Individual component maps of rotator strength, partial contributions according to the magnetic dipole component, and induced densities allow us to fully rationalize these findings, thus opening the way to the field of plasmonic CD and its rational design.
我们在含时密度泛函理论（TDDFT）水平上报告了手性金纳米线二聚体的手性光学光谱的计算研究。我们的目标是探索是否有可能克服单根纳米线中破坏手性响应的破坏性干扰，并通过纳米结构之间的耦合实现强烈的等离子体圆二色性（CD）。当两个手性纳米线以非手性相对排列紧密耦合时，我们预测在等离子体共振处会出现巨大的圆二色性增强。当两个手性纳米线以手性相对排列耦合时，这种效应更为明显。旋转强度的各个分量图、根据磁偶极分量的部分贡献以及感应密度使我们能够充分合理化这些发现，从而为等离子体 CD 及其合理设计开辟了道路。
