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

TL;DR

This study investigates how the Peierls transition in armchair carbon nanotubes affects the movement and rotation of encapsulated fullerenes, revealing significant changes in their dynamical behavior and diffusion properties.

Contribution

It provides the first detailed analysis of the impact of Peierls transition on fullerene dynamics inside nanotubes, including potential inverse orientational melting phenomena.

Findings

Barriers for fullerene motion and rotation change significantly at the Peierls transition.

Diffusion coefficients for fullerenes vary by several orders of magnitude.

Inverse orientational melting may occur with decreasing temperature.

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.