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Structural and electronic changes in graphite fluorides as a function of fluorination rate: An XRS, PDF and DFT study.
- Source :
-
Carbon . Jun2019, Vol. 147, p1-8. 8p. - Publication Year :
- 2019
-
Abstract
- In the present paper, graphite fluoride compounds C x F with various degrees of fluorination (x = 4, 2 and 1), i.e., with different C-F bonding characteristics, were systematically investigated using X-ray Raman Spectroscopy (XRS) and X-ray and neutron diffraction by means of Pair Distribution Function (PDF) analysis. For both techniques, ab-initio calculations allow the experimental results and structural/bonding assignments to be explained and/or confirmed. Presented here for the three stoichiometries are results for the carbon and fluorine first-neighbour distances, the evolution of the electronic band structure due to the change of the carbon hybridization upon fluorination, and also the nature of the final states for 1s core-electron excitations. Since fluorination is limited by the diffusion of fluorine in the carbon lattice, the process is less effective in the bulk, where a graphitic core remains. The cross-checked XRS, PDF data and Density Functional Theory (DFT) simulations appear also to be a powerful method to highlight the presence of a residual graphitic core, even at the highest fluorine content, in such semi-disordered and structurally complex compounds. Image 1 [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00086223
- Volume :
- 147
- Database :
- Academic Search Index
- Journal :
- Carbon
- Publication Type :
- Academic Journal
- Accession number :
- 136524856
- Full Text :
- https://doi.org/10.1016/j.carbon.2019.02.053