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Encapsulation of cadmium selenide nanocrystals in biocompatible nanotubes: DFT calculations, X-ray diffraction investigations and confocal fluorescence imaging

Calatayud, David G.; Ge, Haobo; Kuganathan, Navaratnarajah; Mirabello, Vincenz; Jacobs, Robert M.J.; Rees, Nicholas H.; Stoppiello, Craig T.; Khlobystov, Andrei N.; Tyrrell, Rex M.; Da Como, Enrico; Pascu, Sofia I.

Authors

David G. Calatayud

Haobo Ge

Navaratnarajah Kuganathan

Vincenz Mirabello

Robert M.J. Jacobs

Nicholas H. Rees

Rex M. Tyrrell

Enrico Da Como

Sofia I. Pascu



Abstract

The encapsulation of CdSe nanocrystals within singlewalled carbon nanotubes (SWNTs) cavities of varying dimensions at elevated temperatures under strictly air-tight conditions is described for the first time. The structures of CdSe nanocrystals under confinement inside SWNTs was established in a comprehensive study, combining both experimental and DFT level theoretical investigations. The calculated binding energies show that all considered polymorphs (3, 3), (4, 4) and (4,2) may be obtained experimentally. The most thermodynamically stable structure (3:3) is directly compared to the experimentally observed CdSe structures inside carbon nanotubes. The gas-phase density functional theorycalculated energy differences between “free” 3:3 and 4:2 structures (e.g. whereby 3:3 models a novel tubular structure in which both Cd and Se form three coordination as observed experimentally for HgTe inside SWNT and 4:2 is a motif derived from the hexagonal CuI bulk structure in which both Cd and Se form 4 or 2 coordinations) are surprisingly small, only 0.06 eV per formula unit.. X-ray powder diffraction, Raman spectroscopy, High-resolution transmission electron microscopy (HRTEM) and Energy Dispersive X-ray (EDX) analyses led to the full characterization of the SWNTs filled with the CdSe nanocrystals, shedding light on the composition, structure and the electronic interactions of the new nanohybrid materials on an atomic level. A new emerging hybrid nanomaterial, simultaneously filled and beta-D-glucan coated was obtained using pristine nanotubes and bulk CdSe powder as starting materials. This displayed fluorescence in water dispersions and unexpected biocompatibility was found to be mediated by the beta-D-glucan (a biopolymer extracted from barley) with respect to that of the individual inorganic materials components. For the first time, such supramolecular nanostructures are investigated by life-sciences techniques applied to functional nanomaterials characterization opening the doors for future nano-biotechnological applications.

Citation

Calatayud, D. G., Ge, H., Kuganathan, N., Mirabello, V., Jacobs, R. M., Rees, N. H., …Pascu, S. I. (2018). Encapsulation of cadmium selenide nanocrystals in biocompatible nanotubes: DFT calculations, X-ray diffraction investigations and confocal fluorescence imaging. ChemistryOpen, 7(2), https://doi.org/10.1002/open.201700184

Journal Article Type Article
Acceptance Date Dec 7, 2017
Online Publication Date Jan 18, 2018
Publication Date Feb 1, 2018
Deposit Date May 22, 2018
Publicly Available Date May 22, 2018
Journal Chemistry Open
Electronic ISSN 2191-1363
Publisher Wiley Open Access
Peer Reviewed Peer Reviewed
Volume 7
Issue 2
DOI https://doi.org/10.1002/open.201700184
Public URL http://eprints.nottingham.ac.uk/id/eprint/51948
Publisher URL https://onlinelibrary.wiley.com/doi/abs/10.1002/open.201700184
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0


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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0





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