N. A. Poklonski, S. V. Ratkevich, S. A. Vyrko, E. F. Kislyakov, O. N. Bubel', A. M. Popov, Yu. E. Lozovik, Nguyen Ngoc Hieu, Nguyen Ai Viet
The atomic and band structures of the (6,0) zigzag carbon nanotube at its axial elongation are calculated by semiempirical molecular orbital and by tight-binding methods. The ground state of the nanotube is found to have a Kekule structure with four types of bonds and difference between lengths of long and short bonds of about 0.005 nm. The structural phase transition is revealed at ~9% elongation, resulting in a quinoid structure with two types of bonds. This structural phase transition is followed by the transition from a narrow gap to moderate gap semiconductor. Validity of the semiempirical PM3 method is discussed.
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http://arxiv.org/abs/1301.5513
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