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We investigate the geometry, stability, electronic structure and opticalproperties of C24H12 coronenes encapsulated in a single-wall (19,0) carbonnanotube. By an adequate combination of advanced electronic-structuretechniques, involving weak and van derWaals interaction, as well as many-bodyeffects for establishing electronic properties and excitations, we haveaccurately characterized this hybrid carbon nanostructure, which arises as apromising candidate for opto-electronic nanodevices. In particular, we showthat the structure of the stacked coronenes inside the nanotube ischaracterized by a rotation of every coronene with respect to its neighborsthrough van derWaals interaction, which is of paramount importance in thesesystems. We also suggest a tentative modification of the system in order thisparticular rotation to be observed experimentally. A comparison between thecalculated many-body excitation spectrum of the systems involved reveals apronounced optical red-shift with respect to the coronene-stacking gas-phase.The origin of this red-shift is explained in terms of the confinement of thecoronene molecules inside the nanotube, showing an excellent agreement with theavailable experimental evidence.

Effect of van der Waals forces on the stacking of coronenes encapsulated in a single-wall carbon nanotube and many-body excitation spectrum