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Ab initio study on the carbon nanotube with various degrees of functionalization
- Authors
- Kim, Han Chul; Cho, Eunae; Kim, Changwook; Han, Seungwu
- Issue Date
- Feb-2006
- Publisher
- Elsevier BV
- Citation
- Chemical Physics Letters, v.419, no.1-3, pp 134 - 138
- Pages
- 5
- Journal Title
- Chemical Physics Letters
- Volume
- 419
- Number
- 1-3
- Start Page
- 134
- End Page
- 138
- ISSN
- 0009-2614
1873-4448
- 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. (c) 2005 Elsevier B.V. All rights reserved.
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Related Researcher
- Kim, Han Chul
- 첨단소재·전자융합공학부 (신소재물리전공)