Density Functional Study of the 13C NMR Chemical Shifts in 
Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes

Zurek, E.; Pickard, C. J.; Walczak, B.; Autschbach, J.

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Density Functional Study of the ¹³C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes

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Zurek, E.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Zurek, E., Pickard, C. J., Walczak, B., & Autschbach, J. (2006). Density Functional Study of the ¹³C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes. Journal of Physical Chemistry A, 110(43), 11995-12004.

Cite as: https://hdl.handle.net/21.11116/0000-000E-FEA6-9

Abstract

NMR chemical shifts were calculated for semiconducting (n,0)
single-walled carbon nanotubes (SWNTs) with n ranging from 7 to 17.
Infinite isolated SWNTs were calculated using a gauge-including
projectoraugmented plane-wave (GIPAW) approach with periodic boundary
conditions and density functional theory (DFT). In order to minimize
intertube interactions in the GIPAW computations, an intertube distance
of 8 angstrom was chosen. For the infinite tubes, we found a chemical
shift range of over 20 ppm for the systems considered here. The SWNT
family with lambda mod( n, 3) = 0 has much smaller chemical shifts
compared to the other two families with lambda = 1 and lambda = 2. For
all three families, the chemical shifts decrease roughly inversely
proportional to the tube's diameter. The results were compared to
calculations of finite capped SWNT fragments using a gauge-including
atomic orbital (GIAO) basis. Direct comparison of the two types of
calculations could be made if benzene was used as the internal
(computational) reference. The NMR chemical shifts of finite SWNTs were
found to converge very slowly, if at all, to the infinite limit,
indicating that capping has a strong effect (at least for the (9,0)
tubes) on the calculated properties. Our results suggest that C-13 NMR
has the potential for becoming a useful tool in characterizing SWNT
samples.