Theoretical studies on the deformation dynamics and electronic properties of nanostructured materials

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Using the first-principles calculations based on the density functional theory (DFT), we have clarified the radial deformation characteristics of carbon nanotubes (CNTs) and the related electronic structure modifications, which are found to show universal features. We have also made systematic analyses for the transfer doping of a metallic CNT and graphene adsorbed on various metal surfaces and provided a physical interpretation of these DFT results using a newly developed phenomenological model. The present results are expected to provide a useful guideline in the future technological applications of the nanostructured carbon materials.