Sidewall fluorination and hydrogenation of single-walled carbon nanotubes: a density functional theory study |
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Authors: | Li-mei Yu Ji-jun Zhao Jie-shan Qiu Ce Hao and Hai Wang |
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Institution: | (1) NSF CREST Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA; |
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Abstract: | The fluorination and hydrogenation reactions on (6, 6) and (10, 0) single-walled carbon nanotubes (SWCNTs) have been examined
via computing the reaction energy for the chemisorption. The examined nanotubes have comparable lengths and diameters, with
or without Stone-Wales defects on the sidewall. The two fluorine or hydrogen atoms are anchored to the external walls of the
SWCNTs. The computed chemisorption energies of these virtual reactions reveal that the fluorination and hydrogenation of the
nanotubes are moderately sensitive to the nanotube chirality and the sidewall topology, and the (10, 0) SWCNT with Stone-Wales
defect can be easily fluorinated and hydrogenated.
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Keywords: | carbon nanotube first-principle calculation fluorination hydrogenation Stone-Wales defect |
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