2007/01/24 by Mariana Rossi, Rossi, Mariana, A. Fazzio +5
Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Carbon Nanotubes in Composites #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other) #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.48550/arxiv.cond-mat/0701602
11 pages, 6 figures
arxiv created 2007/01/24 · openalex publication_date 2007/01/24 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.