Abstract
Objective molecular dynamics simulations coupled with a density functional-based tight-binding model indicated that a stress-free single-walled (14,6) MoS2 nanotube exhibits a torsional deformation of 0.87 deg/nm. Simulated electron diffraction patterns and atomic-resolution annular dark field scanning transmission electron microscopy (ADF-STEM) images of the computed nanotube structures show promise that this peculiar feature can be identified experimentally. The small intrinsic twist removes the translational periodicity prescribed by the rolled-up construction and defines a nanotube for which the atomic order is most fundamentally described by the objective structures concept.
Original language | English (US) |
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Article number | 153401 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 84 |
Issue number | 15 |
DOIs | |
State | Published - Oct 4 2011 |