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Optical properties of pyridine adsorbed polycyclic aromatic hydrocarbons using quantum chemical calculations.
Physical Chemistry Chemical Physics : PCCP 2018 December 11
Polycyclic aromatic hydrocarbons (PAHs), the molecular version of graphene, having edges saturated with hydrogen atoms, have recently emerged as a novel nanoplasmonic material. In this work, we investigate the optical properties of pristine and pyridine adsorbed circular and triangular PAHs. We base our calculations on computationally efficient first-principles time-dependent density-functional theory (TD-DFT) calculations. We find substantial changes in the optical absorption spectra induced by the presence of the pyridine molecule. In addition, with the help of electron difference density (EDD) maps, we demonstrate a strong optical interaction between PAHs and pyridine molecules. The main effect of pyridine adsorption is to split the plasmon band and to redistribute the optical absorption in a wider energy range. We believe that our findings can help in the design of novel plasmonic devices having PAHs as basic building blocks.
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