Dr. Jan-Ole Joswig
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HomeInorganic and Carbon Nanotubes
With the approximate density-functional tight-binding method we are able study large systems via electronic-structure calculations.
Among others, carbon and inorganic nanotubes are of interest. Inorganic nanotubes can be synthesized from bulk layered inorganic
materials, such as molybdenum disulfide, titanium disulfide, or tin disulfide. We have a special interest not only in the structural
and electronic properties of the nanotubes, but also in their mechanical behaviour. It is studied by applying stress and strain in the
microscopic range. As a result we are able to describe the mechanical behavior in terms of, e.g., the Young's moduli. Atomistic tensile tests
can complement these results
Additionally, we apply helical boundary conditions in order to describe chiral nanotubes. In thus way, we calculate the above-mentioned properties for
whole nanotube families, including the achiral zigzag and armchair tubes.
» Selected references:
- Theoretical study of the mechanical behavior of individual MoS2
and TiS2 nanotubes,
T. Lorenz, D. Teich, J.-O. Joswig, and G. Seifert,
J. Phys. Chem. C 116 (2012), 11714–11721. - Helical TiS2 nanotubes with intrinsic twist studied with objective molecular dynamics,
D. Teich, T. Lorenz, J.-O. Joswig, G. Seifert, D.-B. Zhang, and T. Dumitrica,
J. Phys. Chem. C, 115 (2011), 6392. - Experimental, finite element, and density-functional theory study of inorganic nanotube compression,
E. Kalfon-Cohen, O. Goldbart, R. Schreiber, S. R. Cohen, D. Barlam, T. Lorenz, J.-O. Joswig, and G. Seifert,
Appl. Phys. Lett., 98 (2011), 081908/1-3.
also: Virtual J. Nanoscale Sci. Technology 23/9 (2011). - Single-wall-carbon-nanotube/single-carbon-chain molecular junctions,
F. Börrnert, C. Börrnert, S. Gorantla, X. Liu, A. Bachmatiuk, J.-O. Joswig, F. R. Wagner, F. Schäffel, J. H. Warner, R. Schönfelder, B. Rellinghaus, T. Gemming, J. Thomas, M. Knupfer, B. Büchner, and M. H. Rümmeli,
Phys. Rev. B 81 (2010), 085439/1-5.