Numerical Simulations of Pressure Induced $sp^2$-$sp^3$ Transitions in Defect Carbon Nanotubes

TL;DR

This study explores how pressure and vacancy defects can induce $sp^3$ bonding in single-walled carbon nanotubes without damaging them, using simulations and Raman spectroscopy analysis.

Contribution

It identifies conditions combining vacancy defects, temperature, and pressure that promote $sp^3$ interlinking while preserving nanotube integrity.

Findings

Vacancy defects lower collapse pressure of SWCNTs.

High temperature and low pressure induce $sp^3$ bonding.

Structural changes confirmed by Raman spectroscopy.

Abstract

The combination of pressure and vacancy defects are investigated to find the ideal conditions that would create meaningful $sp^3$ interlinking without causing severe damage to the single-walled carbon nanotubes (SWCNTs). Naturally occurring defects fail to induce interlinking. The introduction of vacancy type defects reduces the collapse pressure of the SWCNTs. The combination of vacancy defects, high temperature and low pressure induces $sp^3$ without causing severe damage to the nanotubes. Structural changes caused before and after pressurization of the nanotubes were analyzed using Raman spectroscopy.