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

Poklonski, Nikolai A and Vyrko, Sergey A and Kislyakov, Eugene F and Hieu, Nguyen Ngoc and Bubel, Oleg N and Popov, Andrei M and Lozovik, Yurii E and Knizhnik, Andrey A and Lebedeva, Irina V and Viet, Nguyen Ai (2011) Effect of Peierls transition in armchair carbon nanotube on dynamical behaviour of encapsulated fullerene. Nanoscale Research Letters, 6 (1). pp. 1-10.

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Official URL: http://www.nanoscalereslett.com/content/pdf/1556-2...

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.

Item Type:Article
Subjects:Physical Science > Nanophysics
Physical Science > Nano objects
Material Science > Nanochemistry
Divisions:Faculty of Engineering, Science and Mathematics > School of Physics
Faculty of Engineering, Science and Mathematics > School of Chemistry
ID Code:10942
Deposited By:JNCASR
Deposited On:25 Jul 2011 08:44
Last Modified:25 Jul 2011 08:44

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