Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study

TL;DR

This study uses ab initio calculations to explore how hydrogen atoms cause disintegration of carbon nanostructures like fullerenes and nanotubes by weakening bonds and relieving stress, leading to structural breakdown.

Contribution

It provides new insights into hydrogen-induced disintegration mechanisms in carbon nanostructures through detailed ab initio analysis.

Findings

Hydrogen preferentially chemisorbs along lines in carbon structures.

Hydrogen weakens bonds and relieves stress locally.

Hydrogen can induce step-wise disintegration of outer walls.

Abstract

We use ab initio density functional calculations to study hydrogen-induced disintegration of single- and multi-wall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded carbon nanostructures, locally weakening the carbon bonds and releasing stress. For particular structural arrangements, hydrogen helps to relieve the accumulated stress by inducing step-wise local cleavage leading to disintegration of the outermost wall.