Mechanical properties of functionalized carbon nanotubes

Z. Q. Zhang, B. Liu*, Y. L. Chen, H. Jiang, K. C. Hwang, Y. Huang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

81 Scopus citations


Carbon nanotubes (CNTs) used to reinforce polymer matrix composites are functionalized to form covalent bonds with the polymer in order to enhance the CNT/polymer interfaces. These bonds destroy the perfect atomic structures of a CNT and degrade its mechanical properties. We use atomistic simulations to study the effect of hydrogenization on the mechanical properties of single-wall carbon nanotubes. The elastic modulus of CNTs gradually decreases with the increasing functionalization (percentage of C-H bonds). However, both the strength and ductility drop sharply at a small percentage of functionalization, reflecting their sensitivity to C-H bonds. The cluster C-H bonds forming two rings leads to a significant reduction in the strength and ductility. The effect of carbonization has essentially the same effect as hydrogenization.

Original languageEnglish (US)
Article number395702
Issue number39
StatePublished - Oct 1 2008

ASJC Scopus subject areas

  • General Chemistry
  • Mechanics of Materials
  • Mechanical Engineering
  • Bioengineering
  • Electrical and Electronic Engineering
  • General Materials Science


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