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|Title:||Effects of nitrogenation on single-walled carbon nanotubes within density functional theory||Authors:||Lim, S.H.
|Issue Date:||7-Nov-2007||Citation:||Lim, S.H., Li, R., Ji, W., Lin, J. (2007-11-07). Effects of nitrogenation on single-walled carbon nanotubes within density functional theory. Physical Review B - Condensed Matter and Materials Physics 76 (19) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.76.195406||Abstract:||The effects of nitrogenation on single-walled carbon nanotubes are investigated within the ab initio density functional theory. Four different types of nitrogenation have been considered: (i) direct substitution of nitrogen atoms, (ii) substitution with a formation of vacancy (pyridinelike doping), (iii) exohedral chemisorption of N adatoms, and (iv) sidewall covalent - N H2 functionalization. Structural deformations, electronic band structures, density of states, and ionization potential energies are calculated and compared among the different types of nitrogenated nanotubes. Magnetism is observed for chemisorbed single-walled carbon nanotubes (SWNTs) with magnetic moment of 0.7 μB. In addition, the relaxed structures of SWNTs with two neighboring chemisorbed N adatoms are generally more complex than those of singly chemisorbed N adatom. The barrier energies needed to coalesce two N adatoms chemisorbed on SWNTs to form a free N2 molecule are higher than those for a graphene sheet. © 2007 The American Physical Society.||Source Title:||Physical Review B - Condensed Matter and Materials Physics||URI:||http://scholarbank.nus.edu.sg/handle/10635/96371||ISSN:||10980121||DOI:||10.1103/PhysRevB.76.195406|
|Appears in Collections:||Staff Publications|
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