A Simple Formula for Evaluation of the Condensed Fukui's Function in Armchair Molecular Models of Nanotubes

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Abstract:

Based on the Huckel type theory the derivation of a simple expression for evaluation of the condensed Fukui's function for the molecular models of n,n single wall carbon nanotubes was described. The predicted condensed Fukui's function are in good agreement with the DFT:B3LYP/631G(d) values. An extension of the present theory for radical reactions is presented.

Keywords: ARMCHAIR NANOTUBES; CONDENSED FUKUI'S FUNCTION; HUCKEL; SYMMETRY

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2010.1624

Publication date: November 1, 2010

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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