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

David Teich, Tommy Lorenz, Jan Ole Joswig, Gotthard Seifert, Dong Bo Zhang, Traian Dumitricã

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)6392-6396
Number of pages5
JournalJournal of Physical Chemistry C
Volume115
Issue number14
DOIs
StatePublished - Apr 14 2011

Fingerprint

Dive into the research topics of 'Structural and electronic properties of helical TiS2 nanotubes studied with objective molecular dynamics'. Together they form a unique fingerprint.

Cite this