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 language | English |
|---|---|
| Pages (from-to) | 9267-9271 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry C |
| Volume | 112 |
| Issue number | 25 |
| Early online date | 30 May 2008 |
| DOIs | |
| Publication status | Published - 26 Jun 2008 |
Keywords
- NUCLEAR-MAGNETIC-RESONANCE
- CHEMICAL-SHIFTS
- STATE
- MECHANISM
- DELIVERY
- CASTEP
- EXTENT
- RADIO
- DNA
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