Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-04-06
Nanoscale Research Letters, 6 (2011) 216; Open access
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
9 pages, 6 figures, 1 table
Scientific paper
10.1186/1556-276X-6-216
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.
Bubel' O. N.
Hieu Nguyen Ngoc
Kislyakov E. F.
Knizhnik Andrey A.
Lebedeva Irina V.
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