Computationally Supported Neutron Scattering Study of Parent and Chemically Reduced Graphene Oxide
| Autor: | Ireneusz Natkaniec, Sergey V. Tkachev, Elena F. Sheka, Kacper Drużbicki, K. Hołderna-Natkaniec, Elena Yu. Buslaeva, Sergey P. Gubin |
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| Rok vydání: | 2015 |
| Předmět: |
Materials science
Graphene Neutron diffraction Oxide Stacking 02 engineering and technology Neutron scattering 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Inelastic neutron scattering Spectral line 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention Crystallography chemistry.chemical_compound General Energy chemistry law Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.5b01676 |
| Popis: | Synthetic graphene oxide (GO) as well as the product of its reducing performed in the regime of hydrogenolysis (rGO) were studied by both elastic and inelastic neutron scattering at low and room temperature conditions. The neutron diffraction patterns were analyzed to confirm stacking structures of both species consisting of 2–3 and ∼7 layers of microsize lateral dimension and the interlayer distances of 7 and 3.5 A, respectively. The inelastic incoherent neutron scattering spectra were analyzed in the frame of the computationally supported one-phonon amplitude-weighted density of vibrational states G(ω) approximation. Calculations of G(ω) spectra were performed in the framework of semilocal density functional theory. The computational models were adjusted to the atom mass content of both GO and rGO species. The presented study has revealed the retained water in the freshly made GO, corresponding to the relatively low humidity, which further reacts with the oxygen-containing groups at the GO basal planes.... |
| Databáze: | OpenAIRE |
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