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Quantitative evaluation of orbital hybridization in carbon nanotubes under radial deformation using π-orbital axis vector
17.H. Kawakami, M. Ohnishi, K. Suzuki, and H. Miura, ASME 2013 International Technical Conference and Exhibition on Packaging and Integration of Electronic and Photonic Microsystems V001T06A001 (2013).
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When a radial strain is applied to a carbon nanotube
(CNT), the increase in local curvature induces orbital hybridization. The effect of the curvature-induced orbital hybridization on the electronic properties of CNTs, however, has not been evaluated quantitatively. In this study, the strength of orbital hybridization in CNTs under homogeneous radial strain was evaluated quantitatively. Our analyses revealed the detailed procedure of the change in electronic structure of CNTs. In addition, the dihedral angle, the angle between π-orbital axis vectors of adjacent atoms, was found to effectively predict the strength of local orbital hybridization in deformed CNTs.
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