Interaction Between NO2 and an Elongated Fullerene C60
Authors: Contreras-Torres, Flavio F.; Basiuk, Vladimir A.; Basiuk, Elena V.
Source: Journal of Computational and Theoretical Nanoscience, Volume 7, Number 2, February 2010 , pp. 408-413(6)
Publisher: American Scientific Publishers
Abstract: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
Publication date: February 1, 2010
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