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000053353 084__ $$2WoS$$aChemistry, Physical
000053353 1001_ $$0P:(DE-Juel1)VDB6340$$aAkola, J.$$b0$$uFZJ
000053353 245__ $$aElectronic properties of single-walled carbon nanotubes inside cyclic supermolecules
000053353 260__ $$aWashington, DC$$bSoc.$$c2006
000053353 300__ $$a5186 - 5190
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000053353 440_0 $$03694$$aJournal of Physical Chemistry B$$v110$$x1520-6106
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000053353 520__ $$aPossible 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).
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000053353 7001_ $$0P:(DE-HGF)0$$aRytkonen, K.$$b1
000053353 7001_ $$0P:(DE-HGF)0$$aManninen, M.$$b2
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000053353 8567_ $$uhttp://hdl.handle.net/2128/1451$$uhttp://dx.doi.org/10.1021/jp054896b
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