There has been considerable interest in derivatization of carbon nanotubes to modify their electronic, chemical, transport, etc. properties. Some examples are: i) functionalization of nanotubes to facilitate their manipulation, enhance their solubility, an d make them more amenable to composite formation; lithium intercalated carbon nanotubes have attracted considerable interest for energy storage devices; the introduction of donor/acceptor levels through substitutional doping of the material to control the electronic properties; etc. However, from a theoretical prespective little is know about functionalized and intercalated nanotubes. This research project is dedicated to the theoretical/numerical characterization of intercalated and functionalized carbon n anotubes by the interpretation of nuclear magnetic resonance (NMR) and Raman spectroscopic data. These two techniques have an extremely high sensitivity to the local environment of a C bond. In particular, we will provide reference NRM and Raman theoretica l spectra, in the search for clear signatures of the microscopic structure of the nanotubes. The signatures can be used to characterize macroscopic samples of tubes. To achieve these objectives, we will use state-of-the-art ab initio computational methods, due to their predictive power and reliability. This work will be done in close connection to experimental groups. In one hand, input from experiment will help assessing and validating the theoretical models. On the other hand the theory may be helpful to drive further experimental studies.This project will contribute to the building-up of basic knowledge in the strategic and highly impact area of nano-technology. In addition, the multidisciplinarity character of the project and its objectives will help to enhance European scientific excellence.
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