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자연과학대학
물리학전공
Journal papers
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Ab initio study on the carbon nanotube with various degrees of functionalization
Title
Ab initio study on the carbon nanotube with various degrees of functionalization
Authors
Cho E.
;
Kim H.
;
Kim C.
;
Han S.
Ewha Authors
한승우
SCOPUS Author ID
한승우
Issue Date
2006
Journal Title
Chemical Physics Letters
ISSN
0009-2614
Citation
Chemical Physics Letters vol. 419, no. 1-3, pp. 134 - 138
Indexed
SCI; SCIE; SCOPUS
Document Type
Article
Abstract
We present our ab initio results on carbon nanotubes functionalized with dichlorocarbene (CCl2). We find that the electronic properties of carbon nanotubes are significantly modified depending on the site of [2 + 1] cycloaddition. The random addition of dichlorocarbene is found to reduce the band gap of semiconducting nanotubes while those of metallic nanotubes are increased. This is related to the quasi-bound states within the energy gap originated from dichlorocarbene, which are revealed at the large supercell calculation. © 2005 Elsevier B.V. All rights reserved.
DOI
10.1016/j.cplett.2005.11.064
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