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Approximate or unscreened polarizabilities calculated from a sum over states formula do not contain relaxation and thus are not physically reliable enough to demonstrate shielding. More details are contained in M. R. Pederson and A. A. Quong, Phys. Rev. B 46, 13584 (1992), and Ref.
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian Development Version, Revision C.07, Gaussian, Inc., Pittsburgh, PA, 2004.
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Gaussian Development Version, Revision C.07
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J. T. Frey and D. J. Doren, TubeGen 3.1, University of Delaware, Newark, DE, 2003. In all cases, the translation vector of the inner and outer nanotubes differed by less than 3.0× 10-3 Å and the translation vector used in the coaxial system was the translation vector of the inner nanotube.
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TubeGen 3.1
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Frey, J.T.1
Doren, D.J.2
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31544433246
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J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 0031-9007 91, 1464001 (2003); Usefulness for modeling hydrogen bonds: V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 0021-9606 10.1063/1.1626543 119, 12129 (2003); V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 0021-9606 10.1063/1.1795692, 121, 11507 (E) (2004); Usefulness for modeling nobel gas dimers: J. Tao and J. P. Perdew, J. Chem. Phys. 122, 114102 (2005).
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J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 0031-9007 91, 1464001 (2003); Usefulness for modeling hydrogen bonds: V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 0021-9606 10.1063/1.1626543 119, 12129 (2003); V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 0021-9606 10.1063/1.1795692, 121, 11507 (E) (2004); Usefulness for modeling nobel gas dimers: J. Tao and J. P. Perdew, J. Chem. Phys. 122, 114102 (2005).
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J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 0031-9007 91, 1464001 (2003); Usefulness for modeling hydrogen bonds: V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 0021-9606 10.1063/1.1626543 119, 12129 (2003); V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 0021-9606 10.1063/1.1795692, 121, 11507 (E) (2004); Usefulness for modeling nobel gas dimers: J. Tao and J. P. Perdew, J. Chem. Phys. 122, 114102 (2005).
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J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 0031-9007 91, 1464001 (2003); Usefulness for modeling hydrogen bonds: V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 0021-9606 10.1063/1.1626543 119, 12129 (2003); V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 0021-9606 10.1063/1.1795692, 121, 11507 (E) (2004); Usefulness for modeling nobel gas dimers: J. Tao and J. P. Perdew, J. Chem. Phys. 122, 114102 (2005).
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E-JCPSA6-123-707548 for supporting information consisting of tabulated polarizabilities and band gaps for the coaxial systems considered in this system. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage
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See EPAPS Document No. E-JCPSA6-123-707548 for supporting information consisting of tabulated polarizabilities and band gaps for the coaxial systems considered in this system. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
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