The coupled effects of mechanical deformation and electronic properties in carbon nanotubes |
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Authors: | Guo Wanlin Guo Yufeng |
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Institution: | (1) Institute of Nanoscience, Nanjing University of Aeronautics and Astronautics, 210016 Nanjing, China;(2) Department of Engineering Mechanics, Xi'an Jiaotong University, 710049 Xi'an, China |
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Abstract: | Coupled effects of mechanical and electronic behavior in single walled carbon nanotubes are investigated by using quantum
mechanics and quantum molecular dynamics. It is found that external applied electric fields can cause charge polarization
and significant geometric deformation in metallic and semi-metallic carbon nanotubes. The electric induced axial tension ratio
can be up to 10% in the armchair tube and 8.5% in the zigzag tube. Pure external applied load has little effect on charge
distribution, but indeed influences the energy gap. Tensile load leads to a narrower energy gap and compressive load increases
the gap. When the CNT is tensioned under an external electric field, the effect of mechanical load on the electronic structures
of the CNT becomes significant, and the applied electric field may reduce the critical mechanical tension load remarkably.
Size effects are also discussed.
The project supported by the National Natural Science Foundation of China (10372044) and the Cheung Kong Scholars Programme |
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Keywords: | quantum mechanics quantum-molecular dynamics single-walled carbon nanotube coupled effect mechanical-electronic property |
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