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Theoretical and Computational Modeling of Endohedral Functionalization Energy for Armchair Models of Nanotubes

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Abstract:

We investigated the endohedral functionalization energy with OH radical for the molecular and periodical models of (n, n) single wall carbon nanotubes (SWCNTs). The endohedral functionalization energy was investigated increasing the radius of our nanotubes models and the position of the reacting carbon atom. We found that the difference between the endohedral and exohedral reaction energy is negligible for the border atoms and tends, in the case of the central atoms, to the infinite length limit of our DFT-based periodical models.

Keywords: ARMCHAIR; ENDOHEDRAL; FUKUI'S CONDENSED FUNCTION; FUNCTIONALIZATION; HYDROXYL RADICAL; NANOTUBES; REACTIVITY

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2011.1907

Publication date: October 1, 2011

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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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