2008/09/12 by N. A. Poklonski, Е. F. Kislyakov, E. F. Kislyakov +9
Chemistry · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Fullerene Chemistry and Applications #Graphene research and applications #cond-mat.mes-hall
paper · pdf · doi:10.1016/j.cplett.2008.09.011
published as 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) carbon nanotube: Structural transitions. Chem. Phys. Lett., Vol. 464, No. 4-6 (2008) pp. 187-191. · 6 pages, 5 figures
openalex publication_date 2008/09/12 · arxiv created 2010/04/22 · arxiv updated 2010/04/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.