Theoretical study of N-complexes in carbon nanotubes

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dc.creatorRossi, Mariana
dc.creatorFazzio, Adalberto
dc.creatorda Silva, Antonio J. R.
dc.date2007-01-24
dc.date.accessioned2026-07-07T07:42:46Z
dc.date.available2026-07-07T07:42:46Z
dc.descriptionWe 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.
dc.description11 pages, 6 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0701602
dc.identifierhttp://arxiv.org/abs/cond-mat/0701602
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/122567
dc.subjectOther Condensed Matter
dc.subjectMaterials Science
dc.titleTheoretical study of N-complexes in carbon nanotubes
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