Authors: Knox, John E.; Halls, Mathew D.; Schlegel, H. Bernhard

Source: Journal of Computational and Theoretical Nanoscience, Volume 3, Number 3, June 2006 , pp. 398-404(7)

Publisher: American Scientific Publishers

Abstract:

The possibility of forming endohedral nanomaterials by introducing guest species into the inner phase of a carbon nanotube may give rise to altered composite system properties through spontaneous inner phase charge transfer and electrostatic interactions. Density functional calculations have been carried out in an effort to illustrate the criterion for guest species/discrete carbon nano-tube inner phase charge transfer and for determining the donor region for external ionization of the composite guest-host system. As confining host systems, a series of discrete (7,7) nanotubes of various lengths, as well as fixed length (8,8) and (9,0) nanotubes were used; in neutral and charged states. The specific cases of charge transfer and electron donor regions are identified and characterized through the examination of a set of endohedral probe species (Na, HF, Br, CN⁻) and point charge model calculations.

Keywords: DENSITY FUNCTIONAL; ENDOHEDRAL; INNER PHASE; CHARGE TRANSFER; CARBON NANOTUBE

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2006.010

Publication date: 2006-06-01

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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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