We investigate the geometry, stability, electronic structure and optical
properties of C24H12 coronenes encapsulated in a single-wall (19,0) carbon
nanotube. By an adequate combination of advanced electronic-structure
techniques, involving weak and van derWaals interaction, as well as many-body
effects for establishing electronic properties and excitations, we have
accurately characterized this hybrid carbon nanostructure, which arises as a
promising candidate for opto-electronic nanodevices. In particular, we show
that the structure of the stacked coronenes inside the nanotube is
characterized by a rotation of every coronene with respect to its neighbors
through van derWaals interaction, which is of paramount importance in these
systems. We also suggest a tentative modification of the system in order this
particular rotation to be observed experimentally. A comparison between the
calculated many-body excitation spectrum of the systems involved reveals a
pronounced 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 the
coronene molecules inside the nanotube, showing an excellent agreement with the
available experimental evidence