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Phys Rev Lett. 2002 Mar 25;88(12):126805. Epub 2002 Mar 11.

Electronic transport through carbon nanotubes: effects of structural deformation and tube chirality.

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  • 1Accelrys Inc., 9685 Scranton Road, San Diego, California 92121, USA.


Atomistic simulations using a combination of classical force field and density-functional theory (DFT) show that carbon atoms remain essentially sp(2) coordinated in either bent tubes or tubes pushed by an atomically sharp atomic-force microscope (AFM) tip. Subsequent Green's-function-based transport calculations reveal that for armchair tubes there is no significant drop in conductance, while for zigzag tubes the conductance can drop by several orders of magnitude in AFM-pushed tubes. The effect can be attributed to simple stretching of the tube under tip deformation, which opens up an energy gap at the Fermi surface.

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