期刊
PHYSICAL REVIEW B
卷 80, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.115418
关键词
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资金
- NSF [CMMI-0747684, DMS0757355]
- AFOSR [FA9550-09-1-0339, GRT00008581/RF60012388]
- Donors of the American Chemical Society Petroleum Research Fund
- DOE [DE-FG02-05ER25706]
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.
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