Helical nanotube structures of MoS2 with intrinsic twisting: an objective molecular dynamics study.
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 dislocations.
Zhang
D-B
DB
Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA.
Dumitrică
T
T
Seifert
G
G