Helical nanotube structures of MoS2 with intrinsic twisting: an objective molecular dynamics study.

@article{Zhang2010HelicalNS,
  title={Helical nanotube structures of MoS2 with intrinsic twisting: an objective molecular dynamics study.},
  author={Duojun A. Zhang and Traian Dumitrică and Gotthard Seifert},
  journal={Physical review letters},
  year={2010},
  volume={104 6},
  pages={
          065502
        }
}
Objective molecular dynamics combined with density-functional-based tight binding makes it possible to compute chiral nanotubes as axial-screw dislocations. This enables the surprising revelation of a large catalog of MoS2 nanotubes that lack the prescribed translational symmetry and exhibit chirality-dependent electronic band gaps and elastic constants. Helical symmetry is the natural property to rely on when studying quasi-one-dimensional nanomaterials formally derived or grown via screw… CONTINUE READING

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