801. Band-gap sensitive adsorption of fluorine molecules on sidewalls of carbon nanotubes: an ab initiostudy.
- Author
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Woon Ih Choi, Sohee Park, Eun Kim, Noejung Park, Ryeol Lee, Young Hee, Jisoon Ihm, and Seungwu Han
- Subjects
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NANOTUBES , *FLUORINATION , *SEMICONDUCTORS , *METALLIC surfaces - Abstract
We report from ab initiocalculations that the band-gap sensitive side-wall functionalization of a carbon nanotube is feasible with the fluorine molecule (F2), which can provide a route to the extraction of semiconducting nanotubes by etching away metallic ones. In the small diameter cases like (11, 0) and (12, 0), the nanotubes are easily functionalized with F2regardless of their electronic properties. As the diameter becomes larger, however, the fluorination is favoured on metallic CNTs with smaller activation barriers than those of semiconducting ones. Our results suggest that low-temperature exposure to F2molecules in the gas phase can make a dominant portion of fluorinated metallic nanotubes and unfluorinated semiconducting ones. This is consistent with recent experimental reports. [ABSTRACT FROM AUTHOR]
- Published
- 2006
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