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Light Absorption of Contacted Molecules: Insights and Impediments from Atomistic Simulations

Niehaus, Thomas A. ; Frauenheim, Thomas ; Korff, Björn


The absorption spectrum of a prototypical organic molecule (hydroquinone) in contact with semi-infinite metallic nanowires is investigated by means of atomistic parameter-free simulations. We employ an open boundary Liouville-van Neumann approach in conjunction with approximate time-dependent density functional theory to reveal changes in absorbance with respect to the gas phase spectrum. It is ...


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