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The changes of dynamical behaviour of a single fullerene molecule inside anarmchair carbon nanotube caused by the structural Peierls transition in thenanotube are considered. The structures of the smallest C20 and Fe@C20fullerenes are computed using the spin-polarized density functional theory.Significant changes of the barriers for motion along the nanotube axis androtation of these fullerenes inside the (8,8) nanotube are found at the Peierlstransition. It is shown that the coefficients of translational and rotationaldiffusions of these fullerenes inside the nanotube change by several orders ofmagnitude. The possibility of inverse orientational melting, i.e. with adecrease of temperature, for the systems under consideration is predicted.

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