Electromechanical characterization of carbon nanotubes in torsion via symmetry adapted tight-binding objective molecular dynamics

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Abstract

The nonlinear elastic response of carbon nanotubes (CNTs) in torsion is derived with objective molecular dynamics and a density-functional-based tight-binding model. The critical strain beyond which CNTs behave nonlinearly, the most favorable rippling morphology, and the twist- and morphology-related changes in fundamental band gap are identified from a rigorous atomistic description. There is a sharply contrasting behavior in the electronic response: while in single-walled CNTs the band-gap variations are dominated by rippling, multiwalled CNTs with small cores exhibit an unexpected insensitivity. Results are assistive for experiments performed on CNT-pedal devices.

Original languageEnglish (US)
Article number115418
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number11
DOIs
StatePublished - Sep 17 2009

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