Vibrations of a chain of Xe atoms in a groove of carbon nanotube bundle

TL;DR

This study investigates the vibrational properties of xenon atom chains within carbon nanotube grooves, revealing hybridization effects between adsorbate and nanotube phonon modes.

Contribution

It provides a detailed lattice dynamics analysis showing the coupling between Xe chain vibrations and nanotube modes, which was not fully understood before.

Findings

Adsorbate vibrations are coupled with nanotube vibrations.

Hybridization occurs for phonons of large wavelengths.

Vibrations cannot be treated as independent.

Abstract

We present a lattice dynamics study of the vibrations of a linear chain of Xe adsorbates in groove positions of a bundle of carbon nanotubes. The characteristic phonon frequencies are calculated and the adsorbate polarization vectors discussed. Comparison of the present results with the ones previously published shows that the adsorbate vibrations cannot be treated as completely decoupled from the vibrations of carbon nanotubes and that a significant hybridization between the adsorbate and the tube modes occurs for phonons of large wavelengths.