Effects of nitrogenation on single-walled carbon nanotubes within density functional theory
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 -$\mathrm{N}{\mathrm{H}}_{2}$ 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 $0.7\phantom{\rule{0.3em}{0ex}}{\ensuremath{\mu}}_{B}$. 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 ${\mathrm{N}}_{2}$ molecule are higher than those for a graphene sheet.
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The N1s spectrum of SilkNCT can be fitted by four peaks attributed to pyridinic N, pyrrolic N, quaternary or graphitic N, and pyridine N-oxide N, indicating that part of N elements in pristine silk transformed into N substituents in graphitic carbon.
“Figure 1F shows that the N1s spectrum could be fitted by four peaks attributed to the pyridinic N, pyrrolic N, quaternary or graphitic N, and pyridine N-oxide N, respectively, indicating that part of N elements in pristine silk has transformed into N substituents in graphitic carbon (34, 35, 37).”
From Integrated textile sensor patch for real-time and multiplex sweat analysis (2019) · cites this paper as [37]
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- Authors
- Lim, S. H., Li, R., Ji, W., & Lin, J.
- Affiliations
- National University of Singapore (SG)
- Institute of Chemical and Engineering Sciences (SG)
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2007-11-07
- Volume
- 76
- Issue
- 19
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2071263213
- Cited by
- 106
- References
- 27
- Citations by year
- 2026: 1 · 2025: 4 · 2024: 3 · 2023: 4 · 2022: 5 · 2021: 2 · 2020: 3 · 2019: 8 · 2018: 4 · 2017: 4 · 2016: 6 · 2015: 9 · 2014: 5 · 2013: 6 · 2012: 4
- FWCI
- 4.23
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Physical Review B (publishedVersion)
- National University of Singapore (submittedVersion)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Carbon Nanotubes in Composites
- Physical Sciences › Materials Science › Materials Chemistry › Graphene research and applications
- Physical Sciences › Materials Science › Materials Chemistry › Boron and Carbon Nanomaterials Research
- Keywords
- single-walled carbon nanotubes, nitrogen doping, sidewall functionalization, structural deformation, electronic band structure, density of states, ionization potential, magnetism
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