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Issue 1, 2019
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Optical properties of pyridine adsorbed polycyclic aromatic hydrocarbons using quantum chemical calculations

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Abstract

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.

Graphical abstract: Optical properties of pyridine adsorbed polycyclic aromatic hydrocarbons using quantum chemical calculations

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Publication details

The article was received on 30 Oct 2018, accepted on 28 Nov 2018 and first published on 10 Dec 2018


Article type: Paper
DOI: 10.1039/C8CP06744A
Citation: Phys. Chem. Chem. Phys., 2019,21, 448-454

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    Optical properties of pyridine adsorbed polycyclic aromatic hydrocarbons using quantum chemical calculations

    J. H. Mokkath, Phys. Chem. Chem. Phys., 2019, 21, 448
    DOI: 10.1039/C8CP06744A

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