Abstract
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 language | English |
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Pages (from-to) | 11753-11757 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry C |
Volume | 114 |
Issue number | 27 |
DOIs | |
Publication status | Published - 15 Jul 2010 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- General Energy
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films