Structural phase transition and band gap of uniaxially deformed (6, 0) carbon nanotube

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.

199Highlights► The ground state of (6, 0) nanotube is found to have the Kekule structure. ► Structural phase transition is revealed at approximately 9% elongation. ► The abrupt increase (about five times) of the band gap is revealed at the phase transition.