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Interaction Between NO2 and an Elongated Fullerene C60

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The adsorptions of several molecules of NO2 (considering their spin-states) on an elongated fullerene [i.e., a very short (8, 0) closed-cap single-walled carbon nanotube] were examined by computing their binding energies through spin-unrestricted density functional theory methods. While NO2 (2A1) is weakly adsorbed (binding energies of ca. 0.07 eV), the 4A2 spin-state leads to form the most energy-favored complex. As a result of the new attachments, transitions from metallic to semiconducting states were observed. These results show, on one hand, dependence on the selection of a suitable nanotube model (e.g., closed caps) and, on the other hand, the importance for accounting different spin-states for studying interactions with paramagnetic molecules.


Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2010.1374

Publication date: February 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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