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STRUCTURAL PHASE TRANSITIONS IN (5, 5) CARBON NANOTUBE CONTROLLED BY ITS EXPANSION: CALCULATIONS BY THE MOLECULAR ORBITAL METHOD

    https://doi.org/10.1142/9789812770950_0052Cited by:0 (Source: Crossref)
    Abstract:

    The structure changes of metallic (5, 5) carbon nanotube at its expansion are calculated by the molecular orbital method. It is found that the ground state of the non-expanded nanotube is dielectric (phase A) as a result of Peierls distortions. The phase A has the Kekule structure with a triple translation period in comparison with the metallic phase (phase C). Two structural first order phase transitions are revealed. The transition between the phase A and intermediate phase B takes place at the elongation of 5 %. The transition between the phases B and C takes place at the elongation of 13 %. The metastable states are found for the phases A and B.