Theoretical study of N-complexes in carbon nanotubes

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We have made a systematic theoretical study to determine which are the most stable structures for substitutional nitrogen defects in carbon nanotubes, by making total energy calculations via DFT. These calculations were made for a (5,5) and a (8,0) nanotube to check the influence of chirality and for a graphene sheet, to check the limit of infinite diameter. In all these systems, we found that either substitutional nitrogen or structures containing two vacancies surrounded by four pyridine-like rings have the lowest formation energy, depending on the value of the nitrogen chemical potential. These defects have lower formation energies in nanotubes than in the graphene sheet.
11 pages, 6 figures

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Other Condensed Matter, Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/122567

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0701602
 http://arxiv.org/abs/cond-mat/0701602

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arXiv