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

Abstract

We use ab initio density-functional calculations to study hydrogen-induced disintegration of single-wall and multiwall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp(2) bonded carbon nanostructures, locally weakening the carbon bonds and releasing stress. For particular structural arrangements, hydrogen helps to relieve the accumulated stress by inducing stepwise local cleavage leading to disintegration of the outermost wall.