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