A DFT investigation of the dependence ofC13andF19CSA parameters ondiameter and surface decorated functional groups in F-SWCNTs

Abstract

The structural characterization offluorinated zigzag (4,0), (6,0), (8,0) and (10,0) single walled carbon nanotubes(F-SWCNT) has been investigated theoretically usingC13andF19NMR spectroscopy. The functional groupsNHNCH,3,NCH OH2,CH NHCH22andCH COOH()22have been attached covalently in (8,0) F-SWCNT and thecorresponding changes inC13andF19chemical shift signatures have been examined. The binding energy, chargeand bond length variation due tofluorination are reported. A set of isotropic and anisotropic chemical shiftvariables is deduced from the Gauge IncludinIncluding Projector Augmented Wave (GIPAW) computations of theF19andC13nuclei in Pristine and F-SWCNTs. We show that theF19chemical shift parameters are better structuralmarkers than theirC13counterparts to clearly reveal the nanotube diameter dependency and the type of func-tional groups which are attached to thefluoronanotubes