Simulation of Inorganic Nanotubes

Motivated by the high application potential of carbon nanotubes, the search for other quasi one-dimensional nanostructures has been pursued both by theoretical and experimental approaches. The investigations soon concentrated on layered inorganic materials, which may be exfoliated and rolled up to tubular and scroll-type forms. The present chapter reviews the basic design principles, which govern the search for novel inorganic nanostructures on the basis of energy- and strain-related stability criteria. These principles are then applied to the prediction and characterisation of the properties of non-carbon, elemental and binary nanotubes derived from layered boride, nitride, and sulfide bulk phases. Finally, the present chapter introduces examples, where one-dimensional nanostructures such as tubes and scrolls have successfully been constructed from non-layered materials, especially from oxides. Examples for the experimental verification of the predicted structures are given throughout the discussion and impressively underline the predictive power of today’s materials modelling.