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Disentanglement of the 1D electronic properties of Single-Walled Carbon Nanotubes via separation, co-doping and filling

Final Report Summary - D1SCO-FIL (Disentanglement of the 1D electronic properties of Single-Walled Carbon Nanotubes via separation, co-doping and filling)

The project D1sco-Fil aimed at applying a combined theoretical and experimental approach to engineer substitutionally doped and metallicity separated single walled carbon nanotubes with novel fillings with tailored electronic and optical properties.
The objectives aimed at :
1.Significantly advancing the limits of current capabilities that employ functionalized nanotubes.
2.Understanding theoretically and engineer 1D structures, which could act simultaneously as primed bulk n- or p- type material as host for novel fillings (fullerenes, metallocenes, and rare earth compounds).
3.Investigating novel hybrid structures of a metallic core and a semiconducting host.
4.Disentangling of the interplay between charge transfer and hybridizations and bonding environment gaining sound information on the correlated 1D electronic and optical properties with unprecedented level using both the encaged compounds and heteroatoms as tracers.
5.Using Optical, Raman and high energy spectroscopies and contemporary ab-initio theoretical spectroscopy as a key to analyze the tailor made modifications and the influence of doping, and chemical interactions on the physical properties of the substitutionally doped and metallicity separated tubes.

This is a project that had experimental and theoretical components, which the Marie Curie Fellow aimed at combining as part of the planned training activities.
Most of the work related to synthesis and characterization of pristine nanotubes and heterodoped nanotubes was done in the laboratory at the University of Vienna. The first studies available in the literature regarding the purification of B doped nanotubes was done within this project. With that purpose, the researcher bought a purpose dedicated rotor with this grant to explore new ultracentrifugation methods for purification.
From the theoretical point of view, five visits to the Nano-Bio Spectroscopy in San Sebastian were organized along the two years of the project. These visits had two main purposes:
(1) to do theoretical training, which allowed the researcher to get familiarized with the AES simulation system and the GPAW DFT code being able to perform basic calculations additional to her experimentalist background;
(2) to strengthen the collaboration of the Spanish group with the people working under her own responsibility in Vienna.
The work performed within this project has been reported by the fellow in more than ten publications written by herself as 1st author and collaborators belonging to her own collaboration network.

The cooperation established via the Marie Curie Fellow opened new important lines of research for the Austrian and Spanish groups.

Practically all the objectives were achieved with the expected outcome considering the 2 year duration of the IEF-Marie Curie fellowship. One of the great achievements of this project has been the possibility to establish footprints in X-ray absorption, core level photoemission and valence band photoemission for pristine single-walled carbon nanotubes. This has been done with a complementary and consistent experimental and theoretical approach. Establishing footprints for the pristine material has allowed identifying very precisely changes due to different ways of functionalization, among which, the types of functionalization described in the objectives of this specific project have been thoroughly analysed.

This new strong understanding of these techniques should have impact in the interpretation of new experiments in a very near future. All the results obtained in the project have already been disseminated through technical reports and publications in international journals. The fellow has had a fairly large number of presentations at conferences worldwide, which undoubtedly contributed to the visibility of European and her own research.