A Density Functional Study of the C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes.

The C NMR chemical shifts for functionalized (7,0), (8,0), (9,0), and (10,0) single-walled carbon nanotubes (SWNTs) have been studied computationally using gauge-including projector-augmented plane-wave (GIPAW) density functional theory (DFT). The functional groups NH, NCH, NCHOH, and CHNHCH have be...

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Publicado en:	Journal of the American Chemical Society Vol. 129; no. 14; pp. 4430 - 4440
Autores principales:	Zurek, Eva, Pickard, Chris J., Autschbach, Jochen
Formato:	Artículo
Publicado:	American Chemical Society 4/11/2007
Materias:	Density functionals Carbon nanotubes Nuclear magnetic resonance Functional groups Carbon Chemical reactions
Acceso en línea:	Ver este registro en EBSCOhost