Abstract
New one-dimensional (1D) hybrid nanosystems are elaborated with metalated or metal free phthalocyanine molecules encapsulated into the hollow core of single-walled carbon nanotubes. The X-ray diffraction experiments coupled to simulation allow evidencing the 1D structural organization of the molecules inside the nanotubes. The angle between the molecule ring and the nanotube axis is close to 32° as determined from our density functional theory calculations. Confined molecules display Raman spectra hardly altered with respect to the bulk phase, suggesting a rather weak interaction with the tubes. For comparison, noncovalent functionalization at the outer surface of the tube is also investigated. The vibrational properties of the molecules functionalized at the outer surface of tubes display important modifications. A significant curvature of the phthalocyanine is induced by the interaction with the tube walls, leading to change of the central atom position within the molecular ring, in good agreement with our first-principles calculations.