Phys. Rev. B 80, 075427 (2009) [5 pages]Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio studyReceived 16 April 2009; published 24 August 2009 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 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 stepwise local cleavage leading to disintegration of the outermost wall. © 2009 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.80.075427
DOI:
10.1103/PhysRevB.80.075427
PACS:
61.48.De, 64.70.Nd, 81.05.Tp, 82.65.+r
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