Helical nanotube structures of MoS2 with intrinsic twisting: An objective molecular dynamics study

D. B. Zhang, T. Dumitricǎ, G. Seifert

Research output: Contribution to journalArticlepeer-review

46 Scopus citations

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.

Original languageEnglish (US)
Article number065502
JournalPhysical review letters
Volume104
Issue number6
DOIs
StatePublished - Feb 11 2010

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