期刊
PHYSICAL REVIEW LETTERS
卷 88, 期 12, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.88.126805
关键词
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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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