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

Yannick J. Dappe 1 José I. Martínez 2
1 GMT - Groupe Modélisation et Théorie
SPEC - UMR3680 - Service de physique de l'état condensé, IRAMIS - Institut Rayonnement Matière de Saclay
Abstract : We investigate the geometry, stability, electronic structure and optical properties of C 24 H 12 coronenes encapsulated in a single-wall (19,0) carbon nanotube. By an adequate combination of advanced electronic-structure techniques, involving weak and van der Waals 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 der Waals interaction, which is of paramount importance in these systems. We also suggest a tentative modification of the system for 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.
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Submitted on : Thursday, March 16, 2017 - 11:32:56 AM
Last modification on : Thursday, February 7, 2019 - 4:42:36 PM

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Yannick J. Dappe, José I. Martínez. Effect of van der Waals forces on the stacking of coronenes encapsulated in a single-wall carbon nanotube and many-body excitation spectrum. Carbon, Elsevier, 2013, 54, pp.113 - 123. ⟨10.1016/j.carbon.2012.11.008⟩. ⟨cea-01491013⟩

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