Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/24514
Title: Controlling cross section of carbon nanotubes via selective hydrogenation
Authors: Wu, G
Wang, J
Zeng, XC
Hu, H 
Ding, F 
Issue Date: 2010
Publisher: American Chemical Society
Source: Journal of physical chemistry C, 2010, v. 114, no. 27, p. 11753-11757 How to cite?
Journal: Journal of physical chemistry C 
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.
URI: http://hdl.handle.net/10397/24514
ISSN: 1932-7447
EISSN: 1932-7455
DOI: 10.1021/jp102005k
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