Open Access Nano Express

Effect of Peierls transition in armchair carbon nanotube on dynamical behaviour of encapsulated fullerene

Nikolai A Poklonski1*, Sergey A Vyrko1, Eugene F Kislyakov1, Nguyen Ngoc Hieu2, Oleg N Bubel'1, Andrei M Popov3*, Yurii E Lozovik36, Andrey A Knizhnik45, Irina V Lebedeva456 and Nguyen Ai Viet7

Author Affiliations

1 Physics Department, Belarusian State University, pr. Nezavisimosti 4, Minsk 220030, Belarus

2 North Carolina Central University, Durham, NC, 27707, USA

3 Institute of Spectroscopy, Fizicheskaya Str. 5, Troitsk, Moscow Region, Russia, 142190

4 RRC "Kurchatov Institute", Kurchatov Sq. 1, Moscow, Russia, 123182

5 Kintech Lab Ltd, Kurchatov Sq. 1, Moscow, Russia, 123182

6 Moscow Institute of Physics and Technology, Institutskii pereulok 9, Dolgoprudny, Moscow Region, Russia, 141701

7 Institute of Physics and Electronics, Hanoi, Vietnam

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Nanoscale Research Letters 2011, 6:216  doi:10.1186/1556-276X-6-216

Published: 14 March 2011

Abstract

The changes of dynamical behaviour of a single fullerene molecule inside an armchair carbon nanotube caused by the structural Peierls transition in the nanotube are considered. The structures of the smallest C20 and Fe@C20 fullerenes are computed using the spin-polarized density functional theory. Significant changes of the barriers for motion along the nanotube axis and rotation of these fullerenes inside the (8,8) nanotube are found at the Peierls transition. It is shown that the coefficients of translational and rotational diffusions of these fullerenes inside the nanotube change by several orders of magnitude. The possibility of inverse orientational melting, i.e. with a decrease of temperature, for the systems under consideration is predicted.