DFT calculation of square MoS2 nanotubes

This paper present computational study on molybdenum disulfide nanotubes with square cross sections in order to elucidate the growth mechanism and properties of experimentally synthesized nanotubes

Meiqi Zhang; Mengting Weng; Takahiro Tamura; Manami Goto; Ichiro Yamane; Takashi Yanase; Taro Nagahama; Toshihiro Shimada


Scholarcy highlights

  • The research on nanotube started with the discovery of variety helicities in carbon nanotubes in 1991
  • The results show that these square nanotubes have strain energies lower than the traditional cylinder ones in the small-diameter region
  • The calculation result shows that this structure has lower strain energy in the low-diameter region than the conventional cylindrical nanotubes
  • The surface energy per length of the square nanotubes remains high because of five coordinated Mo atoms at the corner. This makes the square nanotubes less stable than cylindrical nanotubes when the diameter is greater than 25 Å
  • We significantly improve the physical understanding and theoretical estimate of the contact resistance of a side-bonded contact to heavily doped semiconductor nanowire by highlighting the edge effects
  • We examine the relationship among the fidelity, quantum coherence and Bell nonlocality in double quantum dot systems using transmission line resonator
  • Other parameters like the space between the coupled quantum dots, the lattice temperature and the presence of an external applied magnetic field have considerable effects on the spin-flip relaxation time

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