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

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.