Similar to carbon, several transition-metal chalcogenides are able to form tubular structures. Here, we present results from systematic theoretical investigations of structural and mechanical properties of MoS 2 and TiS 2 nanotubes in comparison to each other, to carbon nanotubes, and to corresponding experimental results. We have obtained the nanotube’s Young’s moduli ( Y ), Poisson ratios (ν), and shear moduli ( G ) as functions of diameter and chirality, using a density-functional-based tight-binding method. Additionally, we have simulated tensile tests by Born–Oppenheimer molecular dynamics simulations. The influence of structural defects on the investigated mechanical properties has been studied as well. As a result of the simulated stretching experiments, we found that TiS 2 nanotubes can be stretched only half as much as MoS 2 nanotubes.
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Lorenz et al. (2012) studied this question.
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