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Structural transformations of carbon nanotubes under hydrostatic pressure.
Paul Tangney1, Rodrigo B Capaz, Catalin D Spataru
1The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. pttangney@lbl.gov
Nano Letters
|November 10, 2005
Summary
Simulations show that hydrostatic pressure causes single-walled nanotubes (SWNTs) to change from circular to collapsed shapes. Smaller SWNTs deform smoothly, while larger ones exhibit a distinct, abrupt transformation due to energy changes.
Area of Science:
- Materials Science
- Computational Physics
- Nanotechnology
Background:
- Single-walled nanotubes (SWNTs) are crucial in nanotechnology.
- Understanding their mechanical properties under pressure is vital for applications.
Purpose of the Study:
- To investigate the pressure-induced structural transformation of isolated SWNTs.
- To analyze the deformation behavior from circular to collapsed cross-sections.
Main Methods:
- Classical force field simulations were employed.
- Hydrostatic pressure was applied to isolated SWNT models.
Main Results:
- Small-diameter SWNTs showed continuous deformation under pressure.
- Large-diameter SWNTs exhibited hysteresis and a first-order-like transformation.
- Energy contributions from wall curvature and van der Waals forces dictate the behavior.
Conclusions:
- SWNTs exhibit size-dependent mechanical responses to hydrostatic pressure.
- The interplay between curvature and inter-wall attraction governs the transformation mechanism.