Neon Atoms Oscillating Inside Carbon and Boron-Nitride Nanotubes: A Fully Atomistic Molecular Dynamics Investigation

TL;DR

This study uses detailed atomistic molecular dynamics simulations to explore how Neon atoms oscillate inside carbon and boron-nitride nanotubes, revealing sustained high-frequency oscillations across various temperatures and challenging previous assumptions about BNNT symmetry effects.

Contribution

It provides the first comprehensive atomistic simulation analysis of Neon atom oscillations inside both CNTs and BNNTs, highlighting their similar oscillatory behavior regardless of symmetry differences.

Findings

High-frequency oscillations are sustained over a wide temperature range.

Oscillation features are similar in CNTs and BNNTs, contrary to previous beliefs.

Chirality and broken symmetry have limited impact on oscillation dynamics.

Abstract

In the present work we discuss based on extensive fully atomistic molecular dynamics simulations the dynamics of Neon atoms oscillating inside (5,5)single-walled carbon nanotubes (CNTs) and boron-nitride (BNNT) ones. Our results show that sustained high frequency oscillatory regimes are possible for a large range of temperatures. Our results also show that the general features of the oscillations are quite similar to CNT and BNNT, in contrast with some speculations in previous work literature about the importance of broken symmetry and chirality exhibited by BNNTs.