The radial breathing-like mode of the collapsed Single-walled carbon nanotube bundle under hydrostatic pressure

TL;DR

This study uses first principles calculations to analyze vibrational modes and Raman spectra of a (10, 10) SWNT bundle under pressure, revealing a new RBM-like mode as a fingerprint of structural phase transition.

Contribution

It introduces the identification of a RBM-like mode as a marker for the structural phase transition in SWNT bundles under pressure.

Findings

Original RBM disappears after SPT

A new RBM-like mode appears at about 509 cm^{-1}

RBM-like mode can be used to determine post-SPT structure

Abstract

Using the first principles calculations we have studied the vibrational modes and Raman spectra of a (10, 10) single-walled carbon nanotube (SWNT) bundle under hydrostatic pressure. Detailed analysis shows that the original radial breathing mode (RBM) of the SWNT bundle disappears after the structural phase transition (SPT). And significantly a RBM-like mode appears at about 509 cm^{-1}, which could be considered as a fingerprint of the SPT happened in the SWNT bundle, and further used to determine the microscopic structure of the bundle after the SPT.