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

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

2010-04-22

arxiv.org/abs/1004.3977v1

N.A. Poklonski, E.F. Kislyakov, Nguyen Ngoc Hieu, O.N. Bubel', S.A. Vyrko, A.M. Popov, Yu.E. Lozovik. Uniaxially deformed (5,5

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

6 pages, 5 figures

Scientific paper

10.1016/j.cplett.2008.09.011

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 0.003 nm. 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.

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