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Uniaxially deformed (5,5) carbon nanotube: Structural transitions

Uniaxially deformed (5,5) carbon nanotube: Structural transitions,10.1016/j.cplett.2008.09.011,Chemical Physics Letters,N. A. Poklonski,E. F. Kislyako

Uniaxially deformed (5,5) carbon nanotube: Structural transitions   (Citations: 3)
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The Kekule structure of the ground state of (5,5) armchair carbon nanotube is revealed by semiempirical molecular orbital calculations. This structure has bonds with two different bond lengths, differing by 0.003nm. The ground state has tripled (compared to undistorted case) translational period due to Peierls distortions. Two first order structural phase transitions controlled by the tension are predicted at zero temperature. These transitions correspond to 5% and 13% elongations of a uniaxially deformed (5,5) nanotube. The narrow gap semiconductor to metal transition is predicted at 5% elongation of the nanotube.
Journal: Chemical Physics Letters - CHEM PHYS LETT , vol. 464, no. 4, pp. 187-191, 2008
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    • ...For example, superconductivity [1], commensurate-incommensurate phase transition in doublewalled nanotubes [2], spontaneous symmetry breaking with formation of corrugations along nanotube axis [3] and structural Peierls transition in armchair nanotubes [4-9] have been considered...
    • ...Recently, the Kekule structure was calculated for the ground state of an infinite armchair (5,5) nanotube by PM3 semiempirical molecular orbital calculations [9]...
    • ...It was shown that, for the (5,5) nanotube, the difference between C-C bond lengths for semiconducting phase is 0.03 Å, whereas the difference between nonequivalent C-C bond lengths for metallic phase is only 0.006 Å [9]...
    • ...but also can be controlled by uniaxial deformation of armchair nanotubes [9]...
    • ...The changes of the nanotube bond lengths caused by the Peierls distortions are of the same order of magnitude (about 0.03 Å for the (5,5) nanotube [9])...
    • ...The method was used previously for calculating the Kekule structure of the (5,5) nanotube ground state and for studying structural transitions controlled by uniaxial deformation of this nanotube [9]...
    • ...culated Kekule structure of the (8,8) nanotube ground state is shown in Figure 1. Th ed ifference between the lengths of short and long bonds of this Kekule structure of the (8,8) nanotube is close to such a difference of the (5,5) nanotube [9]...
    • ...The Peierls distortions include also radial distortions of the armchair carbon nanotube with periodicity of half of the translational period of the nanotube (for details see [9])...

    Nikolai A Poklonskiet al. Effect of Peierls transition in armchair carbon nanotube on dynamical ...

    • ...PM3 method is well suited [7] for geometrical structure optimisation but not for electronic structure calculations...

    N. A. Poklonskiet al. Electronic energy band structure of uniaxially deformed (5,5) armchair...

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