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001     53353
005     20200423204357.0
024 7 _ |a pmid:16539446
|2 pmid
024 7 _ |a 10.1021/jp054896b
|2 DOI
024 7 _ |a WOS:000236294300007
|2 WOS
024 7 _ |a 2128/1451
|2 Handle
037 _ _ |a PreJuSER-53353
041 _ _ |a eng
082 _ _ |a 530
084 _ _ |2 WoS
|a Chemistry, Physical
100 1 _ |a Akola, J.
|b 0
|u FZJ
|0 P:(DE-Juel1)VDB6340
245 _ _ |a Electronic properties of single-walled carbon nanotubes inside cyclic supermolecules
260 _ _ |a Washington, DC
|b Soc.
|c 2006
300 _ _ |a 5186 - 5190
336 7 _ |a Journal Article
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336 7 _ |a Output Types/Journal article
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336 7 _ |a Journal Article
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336 7 _ |a ARTICLE
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336 7 _ |a JOURNAL_ARTICLE
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336 7 _ |a article
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440 _ 0 |a Journal of Physical Chemistry B
|x 1520-6106
|0 3694
|v 110
500 _ _ |a Record converted from VDB: 12.11.2012
520 _ _ |a Possible ways for manipulating carbon nanotubes (CNTs) with cyclic supermolecules are studied using density functional theory. Electronic structure calculations with structure optimizations have been performed for the (4,4) and (8,0) single-walled carbon nanotubes (SWNTs) complexed with crown ethers as well as for the (4,0) SWNT with beta-cyclodextrin. A slight polarization of charge in both the nanotube and the supermolecule is observed upon rotaxane complexation, but the interaction is mainly repulsive, and the systems stay 2.8-3.5 A apart. The supermolecule does not affect the electronic band structure of the nanotube significantly within such a configuration. The situation differs noticeably for chemically cross-linked SWNTs and crown ethers, where a peak arises at the Fermi energy in the density of states. As a result, the band gap of semiconducting CNT(8,0) (0.5 eV) vanishes, and a new conduction channel opens for the metallic CNT(4,4).
536 _ _ |a Kondensierte Materie
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588 _ _ |a Dataset connected to Web of Science, Pubmed
650 _ 7 |a J
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700 1 _ |a Rytkonen, K.
|b 1
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700 1 _ |a Manninen, M.
|b 2
|0 P:(DE-HGF)0
773 _ _ |a 10.1021/jp054896b
|g Vol. 110, p. 5186 - 5190
|p 5186 - 5190
|q 110<5186 - 5190
|0 PERI:(DE-600)2006039-7
|t The @journal of physical chemistry / B
|v 110
|y 2006
|x 1520-6106
856 7 _ |u http://dx.doi.org/10.1021/jp054896b
|u http://hdl.handle.net/2128/1451
856 4 _ |u https://juser.fz-juelich.de/record/53353/files/83841.pdf
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909 C O |o oai:juser.fz-juelich.de:53353
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913 1 _ |k P54
|v Kondensierte Materie
|l Kondensierte Materie
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920 1 _ |k IFF-TH-I
|l Theorie I
|d 31.12.2006
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970 _ _ |a VDB:(DE-Juel1)83841
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