Choi, Woon Ih Park, Sohee Kim, Tae-Eun Park, Noejung Lee, Kwang-Ryeol Lee, Young Hee Ihm, Jisoon Han, Seungwu 2024-01-21T01:36:43Z 2024-01-21T01:36:43Z 2021-09-05 2006-12-14 0957-4484 https://pubs.kist.re.kr/handle/201004/134821 We report from ab initio calculations that the band-gap sensitive side-wall functionalization of a carbon nanotube is feasible with the fluorine molecule (F-2), 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 F-2 regardless 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 F-2 molecules in the gas phase can make a dominant portion of fluorinated metallic nanotubes and unfluorinated semiconducting ones. This is consistent with recent experimental reports. English IOP PUBLISHING LTD Band-gap sensitive adsorption of fluorine molecules on sidewalls of carbon nanotubes: an ab initio study Article 10.1088/0957-4484/17/23/025 1 NANOTECHNOLOGY, v.17, no.23, pp.5862 - 5865 NANOTECHNOLOGY 17 23 5862 5865 scie scopus 000242598200025 2-s2.0-33846047916 Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Science & Technology - Other Topics Materials Science Physics Article carbon nanotube ab initio calculation adsorption surface functionalization fluorine