Carbon Nanotubes: The band gap engineering and tunable adsorption by mechanical deformation

Carbon nanotubes, originally discovered as a by-product of fullerenes synthesis, are one of the most promising nanomaterials. We have used first principles calculations to elucidate details of the electronic and chemical properties of these systems.

• Our first work in this area resulted in the prediction that by applying pressure, carbon nanotubes can be covalently joined to form one and two-dimensional networks of interlinked nanotubes. Several months after our prediction was published, the results were independently confirmed experimentally (see PRL 86,3056 and PRB 64,153401).
• The second major accomplishment in nanotube research was the discovery that the band gap of an insulating nanotube can be engineered by elliptical distortion. This work has significant implications for designing electronic nanodevices based on nanotubes.
• Finally, we have very recently shown (see PRL 87,116802) that the chemical reactivity of nanotubes can be tuned by elliptical deformation, which may provide a way to attach various atoms such as H and metals to a specific location on a nanotube.