A DFT investigation of the dependence ofC13andF19CSA parameters ondiameter and surface decorated functional groups in F-SWCNTs
| dc.contributor.author | Kumari, Amrita | |
| dc.date.accessioned | 2020-11-26T05:11:31Z | |
| dc.date.available | 2020-11-26T05:11:31Z | |
| dc.date.issued | 2019 | |
| dc.description | Only IISERM authors are available in the record. | |
| dc.description.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 | en_US |
| dc.identifier.citation | Materials Chemistry and Physics, 223, pp.715-722. | en_US |
| dc.identifier.other | https://doi.org/10.1016/j.matchemphys.2018.11.028 | |
| dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0254058418309866 | |
| dc.identifier.uri | http://hdl.handle.net/123456789/2240 | |
| dc.language.iso | en | en_US |
| dc.publisher | Elsevier | en_US |
| dc.subject | SWCNT | en_US |
| dc.subject | Fluorination | en_US |
| dc.subject | GIPAW | en_US |
| dc.title | A DFT investigation of the dependence ofC13andF19CSA parameters ondiameter and surface decorated functional groups in F-SWCNTs | en_US |
| dc.type | Article | en_US |