Determining the diameter of functionalized single-walled carbon nanotubes with C-13 NMR: A theoretical study

Eva Zurek, Chris J. Pickard, Jochen Autschbach

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)

Abstract

NMR chemical shifts of N-R-functionalized (n, 0) single-walled carbon nanotubes (SWNTs) with n = 11, 13-17 were computed from first principles. The chemical shifts of functionalized carbons at a bond diagonal to the SWNT axis are strongly dependent upon the C-C distance in the C-NR-C moiety. This distance, in turn, is sensitive to the SWNT radius. Monitoring these shifts could therefore help to determine the diameter distribution within a sample. Proton shifts are also reported.

Original languageEnglish
Pages (from-to)9267-9271
Number of pages5
JournalJournal of Physical Chemistry C
Volume112
Issue number25
Early online date30 May 2008
DOIs
Publication statusPublished - 26 Jun 2008

Keywords

  • NUCLEAR-MAGNETIC-RESONANCE
  • CHEMICAL-SHIFTS
  • STATE
  • MECHANISM
  • DELIVERY
  • CASTEP
  • EXTENT
  • RADIO
  • DNA

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