Controlling cross section of carbon nanotubes via selective hydrogenation

Guangfen Wu, Jinlan Wang, Xiao Cheng Zeng, Hong Hu, Feng Ding

Research output: Journal article publicationJournal articleAcademic researchpeer-review

4 Citations (Scopus)


We systematically studied effects of selective hydrogenation of single-walled carbon nanotube (SWNT) on the shape of tube cross section based on a mechanical relaxation model and ab initio calculations. We found that fully hydrogenated SWNTs (FH-SWNTs) are energetically more favorable than partially hydrogenated ones. We uncovered a new channel for the strain relaxation at the nanoscale, in contrast to the known plasticity or buckling channel. We showed that the curvature strain energy of a cylindrical FH-SWNT can be significantly relieved by flipping a few rows of H atoms from outside to inside of the tube. We conclude that selective hydrogenation of SWNTs not only can be an effective way to achieve highly stable configurations of FH-SWNTs but also can be used to control the shape of tube cross section (triangle, square, etc.) for nanomechanic applications.
Original languageEnglish
Pages (from-to)11753-11757
Number of pages5
JournalJournal of Physical Chemistry C
Issue number27
Publication statusPublished - 15 Jul 2010

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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