Structural and electronic properties of helical TiS₂ nanotubes studied with objective molecular dynamics

Structural and electronic properties of chiral and achiral single-walled TiS₂ nanotubes are the focus of the present paper. Two TiS ₂ nanotube structures (with octahedrally and trigonal-prismatically coordinated walls) have been systematically investigated by means of an objective molecular dynamics method coupled with a density functional tight-binding scheme. We report that the structure of small diameter chiral nanotubes exhibits a significant departure from the rolled-up construction with large axial prestrains and intrinsic twists. The TiS₂ nanotubes exhibit wall structure-, diameter-, and chirality-dependent electronic properties, which make them interesting for applications.