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The atomic and band structures of the (6,0) zigzag carbon nanotube at itsaxial elongation are calculated by semiempirical molecular orbital and bytight-binding methods. The ground state of the nanotube is found to have aKekule structure with four types of bonds and difference between lengths oflong and short bonds of about 0.005 nm. The structural phase transition isrevealed at ~9% elongation, resulting in a quinoid structure with two types ofbonds. This structural phase transition is followed by the transition from anarrow gap to moderate gap semiconductor. Validity of the semiempirical PM3method is discussed.

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